CID 129860730

On-044580

Structural Information

Molecular Formula

C₁₆H₁₃BrO₃S

SMILES

C1=CC(=CC=C1CSCC(=O)C2=CC=C(C=C2)C(=O)O)Br

InChI

InChI=1S/C16H13BrO3S/c17-14-7-1-11(2-8-14)9-21-10-15(18)12-3-5-13(6-4-12)16(19)20/h1-8H,9-10H2,(H,19,20)

InChIKey

KTQGMLFAHVKKNV-UHFFFAOYSA-N

Compound name

4-[2-[(4-bromophenyl)methylsulfanyl]acetyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 363.97687 Da
Monoisotopic Mass: 4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	364.98415	166.6
[M+Na]+	386.96609	176.5
[M-H]-	362.96959	174.4
[M+NH4]+	382.01069	182.7
[M+K]+	402.94003	163.6
[M+H-H2O]+	346.97413	165.8
[M+HCOO]-	408.97507	180.6
[M+CH3COO]-	422.99072	206.4
[M+Na-2H]-	384.95154	168.7
[M]+	363.97632	187.7
[M]-	363.97742	187.7

Literature stripe

literature stripe

Patent stripe

patents stripe