CID 54395531

3-(chlorosulfonyl)-2-methylbenzoic acid

Structural Information

Molecular Formula

C₈H₇ClO₄S

SMILES

CC1=C(C=CC=C1S(=O)(=O)Cl)C(=O)O

InChI

InChI=1S/C8H7ClO4S/c1-5-6(8(10)11)3-2-4-7(5)14(9,12)13/h2-4H,1H3,(H,10,11)

InChIKey

VJQRTIYKIQBYDF-UHFFFAOYSA-N

Compound name

3-chlorosulfonyl-2-methylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 93
Patents: 233.97536 Da
Monoisotopic Mass: 1.8
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]+	234.982636	141.3
[M+Na]+	256.964578	151.7
[M-H]-	232.968084	144.9
[M+NH4]+	252.009183	160.1
[M+K]+	272.938518	147.5
[M+H-H2O]+	216.972620	137.7
[M+HCOO]-	278.973561	153.8
[M+CH3COO]-	292.989211	182.5
[M+Na-2H]-	254.950026	144.6
[M]+	233.97481142	146.4
[M]-	233.97590858	146.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe