CID 18940327

120100-05-2

Structural Information

Molecular Formula

C₉H₈BrClO₄S

SMILES

CS(=O)(=O)C1=C(C(=C(C=C1)C(=O)O)Cl)CBr

InChI

InChI=1S/C9H8BrClO4S/c1-16(14,15)7-3-2-5(9(12)13)8(11)6(7)4-10/h2-3H,4H2,1H3,(H,12,13)

InChIKey

PKZUZWMYIHLRRA-UHFFFAOYSA-N

Compound name

3-(bromomethyl)-2-chloro-4-methylsulfonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 79
Patents: 325.90152 Da
Monoisotopic Mass: 1.9
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]+	326.90880	146.8
[M+Na]+	348.89074	160.8
[M-H]-	324.89424	153.0
[M+NH4]+	343.93534	166.0
[M+K]+	364.86468	147.2
[M+H-H2O]+	308.89878	148.6
[M+HCOO]-	370.89972	157.1
[M+CH3COO]-	384.91537	196.3
[M+Na-2H]-	346.87619	151.1
[M]+	325.90097	170.7
[M]-	325.90207	170.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe