This information is based on the molecular structure shown on the left side. For a decoupled sample, please refer to its individual details.

Formula: C17H10N4O2


Canonical SMILES:
COC(=O)c1ccc(cc1)c1nc2c([nH]1)cc(c(c2)C#N)C#N
InChI:
InChI=1S/C17H10N4O2/c1-23-17(22)11-4-2-10(3-5-11)16-20-14-6-12(8-18)13(9-19)7-15(14)21-16/h2-7H,1H3,(H,20,21)
InChIKey:
BLFQAPUPZTZFGB-UHFFFAOYSA-N
Exact Mass:
Crosslinks:   


Published on 2025-03-07This work is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.

 

mass spectrometry (MS) 
Author: Lukas Langer1

1. IOC, Karlsruhe Institute of Technology, Deutschland

Analysis DOI:
Analysis ID:
Content:   
MS (FAB, 3-NBA), m/z (%): 303 (17) [M+H]+, 261 (26) [C16H9N2O2]+, 220 (19) [C14H9N3+H]+, 219 (99) [C14H9N3]+, 217 (100) [C14H6N3]+, 203 (35), 201 (17), 191 (27), 189 (19), 187 (21), 176 (30) [C8H2N2]+, 175 (21), 173 (28), 167 (30) [C9H3N4]+, 163 (35), 161 (35), 159 (29), 154 (29), 149 (38), 147 (45), 145 (23), 143 (19), 137 (17), 136 (31) [C8H7O2+H]+, 133 (19), 131 (31), 129 (26), 128 (21), 121 (19), 119 (29), 117 (23) [C8H5O]+, 115 (25) [C7H3N2]+, 109 (19), 107 (31), 105 (39), 97 (28), 95 (35), 93 (19), 91 (64). HRMS–FAB (m/z): [C17H11O2N4]+ calcd 303.0877; found 303.0876.
Datasets