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

Formula: C13H18O3S


Canonical SMILES:
CC(COS(=O)(=O)/C=C/c1ccccc1)(C)C
InChI:
InChI=1S/C13H18O3S/c1-13(2,3)11-16-17(14,15)10-9-12-7-5-4-6-8-12/h4-10H,11H2,1-3H3/b10-9+
InChIKey:
JSPSUKCDZRFMIT-MDZDMXLPSA-N
Exact Mass:
Crosslinks:   


Published on 2024-10-15This work is licensed under a Creative Commons Attribution 4.0 International License.

 

mass spectrometry (MS) 
Authors: Po-Chung Chien1 - Georg Manolikakes2 - Harald Kelm2

1. Chemistry, RPTU Kaiserslautern, Germany

2. Department of Chemistry, RPTU Kaiserslautern-Landau, Germany

Analysis DOI:
Analysis ID:
Content:   
MS (APCI, m/z): 510 (3) [2M+H]+, 440 (4), 439 (3) [M+Fragment (185)+H]+, 370 (6), 369 (6) [Dimer Fragment (185)+H]+, 316 (15), 315 (14), 273 (13), 272 (13), 264 (4), 263 (4), 257 (6), 256 (35), 255 (37) [M+H]+, 246 (13), 245 (17), 244 (25), 243 (26), 228 (8), 227 (11), 225 (3), 224 (3), 218 (3), 217 (5), 204 (7), 203 (9), 188 (4), 187 (8), 186 (39), 185 (100), 168 (5), 167 (9), 165 (3), 121 (3), 104 (4), 103 (5). HRMS (EI+, m/z): [M]+ calc. for C13H18O3S 254.0977; found 254.0989.
Datasets