CID 77641

3-(chlorosulfonyl)benzoic acid

Structural Information

Molecular Formula

C₇H₅ClO₄S

SMILES

C1=CC(=CC(=C1)S(=O)(=O)Cl)C(=O)O

InChI

InChI=1S/C7H5ClO4S/c8-13(11,12)6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)

InChIKey

LMRKXSDOAFUINK-UHFFFAOYSA-N

Compound name

3-chlorosulfonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1664
Patents: 219.9597 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]+	220.96698	141.7
[M+Na]+	242.94892	153.5
[M+NH4]+	237.99352	148.9
[M+K]+	258.92286	147.3
[M-H]-	218.95242	141.2
[M+Na-2H]-	240.93437	146.6
[M]+	219.95915	143.8
[M]-	219.96025	143.8

Literature stripe

literature stripe

Patent stripe

patents stripe