CID 7744990

2-(4-bromobenzenesulfonyl)acetic acid

Structural Information

Molecular Formula

C₈H₇BrO₄S

SMILES

C1=CC(=CC=C1S(=O)(=O)CC(=O)O)Br

InChI

InChI=1S/C8H7BrO4S/c9-6-1-3-7(4-2-6)14(12,13)5-8(10)11/h1-4H,5H2,(H,10,11)

InChIKey

WPKAKCLFPYNNLQ-UHFFFAOYSA-N

Compound name

2-(4-bromophenyl)sulfonylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 277.92484 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]+	278.93212	140.4
[M+Na]+	300.91406	152.4
[M-H]-	276.91756	145.9
[M+NH4]+	295.95866	159.9
[M+K]+	316.88800	140.7
[M+H-H2O]+	260.92210	141.0
[M+HCOO]-	322.92304	155.3
[M+CH3COO]-	336.93869	187.7
[M+Na-2H]-	298.89951	146.4
[M]+	277.92429	161.5
[M]-	277.92539	161.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe