CID 117830

Methyl 2-(chlorosulfonyl)benzoate

Structural Information

Molecular Formula

C₈H₇ClO₄S

SMILES

COC(=O)C1=CC=CC=C1S(=O)(=O)Cl

InChI

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

InChIKey

HUNUAFNLLYVTQD-UHFFFAOYSA-N

Compound name

methyl 2-chlorosulfonylbenzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1076
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]+	234.98264	145.9
[M+Na]+	256.96458	158.1
[M+NH4]+	252.00918	153.4
[M+K]+	272.93852	151.4
[M-H]-	232.96808	146.0
[M+Na-2H]-	254.95003	151.2
[M]+	233.97481	148.3
[M]-	233.97591	148.3

Literature stripe

literature stripe

Patent stripe

patents stripe