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

Formula: C8H6BrN3O4


Canonical SMILES:
NC(=O)c1cc([N+](=O)[O-])c(cc1C(=O)N)Br
InChI:
InChI=1S/C8H6BrN3O4/c9-5-1-3(7(10)13)4(8(11)14)2-6(5)12(15)16/h1-2H,(H2,10,13)(H2,11,14)
InChIKey:
BNJUNDLZPDYJHS-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 (EI, 70 eV, 190 °C), m/z (%): 289/287 (23/26) [M]+, 273/271 (100/95) [M-NH2]+, 227 (32), 225 (18), 146 (54), 90 (15), 77 (15), 75 (23), 74 (48), 58 (64), 57 (25), 55 (18). HRMS–EI (m/z): [C8H6O4N379Br]+ calcd for 286.9536; found 286.9535.
Datasets