CID 22065316

81431-45-0

Structural Information

Molecular Formula

C₉H₉BrO₄S

SMILES

C1=CC(=CC=C1CS(=O)(=O)CC(=O)O)Br

InChI

InChI=1S/C9H9BrO4S/c10-8-3-1-7(2-4-8)5-15(13,14)6-9(11)12/h1-4H,5-6H2,(H,11,12)

InChIKey

VMYFZBLZKJJKLR-UHFFFAOYSA-N

Compound name

2-[(4-bromophenyl)methylsulfonyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 71
Patents: 291.9405 Da
Monoisotopic Mass: 1.4
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]+	292.94778	141.4
[M+Na]+	314.92972	142.9
[M+NH4]+	309.97432	144.6
[M+K]+	330.90366	143.8
[M-H]-	290.93322	139.6
[M+Na-2H]-	312.91517	143.6
[M]+	291.93995	140.1
[M]-	291.94105	140.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe