CID 54304616

1186518-98-8

Structural Information

Molecular Formula

C₈H₇BrO₄S

SMILES

CS(=O)(=O)C1=CC(=CC(=C1)C(=O)O)Br

InChI

InChI=1S/C8H7BrO4S/c1-14(12,13)7-3-5(8(10)11)2-6(9)4-7/h2-4H,1H3,(H,10,11)

InChIKey

SGQDIUIVEWBSEB-UHFFFAOYSA-N

Compound name

3-bromo-5-methylsulfonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
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	139.3
[M+Na]+	300.91406	152.1
[M-H]-	276.91756	145.2
[M+NH4]+	295.95866	159.1
[M+K]+	316.88800	140.4
[M+H-H2O]+	260.92210	140.1
[M+HCOO]-	322.92304	154.1
[M+CH3COO]-	336.93869	188.8
[M+Na-2H]-	298.89951	144.7
[M]+	277.92429	160.8
[M]-	277.92539	160.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe