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

Formula: C13H17BrO3S


Canonical SMILES:
Brc1cccc(c1)/C=C/S(=O)(=O)OCC(C)(C)C
InChI:
InChI=1S/C13H17BrO3S/c1-13(2,3)10-17-18(15,16)8-7-11-5-4-6-12(14)9-11/h4-9H,10H2,1-3H3/b8-7+
InChIKey:
IWWPEDCMKLEIIS-BQYQJAHWSA-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

1. Chemistry, RPTU Kaiserslautern, Germany

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

Analysis DOI:
Analysis ID:
Content:   
MS (ESI+, m/z): 401 (12), 400 (75), 398 (80), 397/399 (98/100) [M+2CH3OH+H]+, 396 (13), 368 (11), 366 (16), 365/367 (24/21) [M+CH3OH+H]+, 352 (17), 351 (14), 350 (15), 279 (6), 278 (8), 277 (13), 244 (21), 243 (29), 172 (6), 171 (6). HRMS (EI+, m/z): [M]+ calc. for C13H17O3S79Br 332.0082; found 332.0090. HRMS (EI+, m/z): [M]+ calc. for C13H17O3S81Br 334.0061; found 334.0067.
Datasets