CID 14257005

2-bromo-4-(methylsulfonyl)benzoic acid

Structural Information

Molecular Formula

C₈H₇BrO₄S

SMILES

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

InChI

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

InChIKey

BAKURTCIMUEDPT-UHFFFAOYSA-N

Compound name

2-bromo-4-methylsulfonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
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	136.9
[M+Na]+	300.91406	138.9
[M+NH4]+	295.95866	140.3
[M+K]+	316.88800	140.2
[M-H]-	276.91756	135.2
[M+Na-2H]-	298.89951	139.2
[M]+	277.92429	135.8
[M]-	277.92539	135.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe