CID 113339

63555-50-0

Structural Information

Molecular Formula

C₈H₇ClO₄S

SMILES

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

InChI

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

InChIKey

SQIBNKUEUWGZBH-UHFFFAOYSA-N

Compound name

methyl 3-chlorosulfonylbenzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 589
Patents: 233.97536 Da
Monoisotopic Mass: 2.2
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	142.1
[M+Na]+	256.964578	152.3
[M-H]-	232.968084	146.9
[M+NH4]+	252.009183	161.5
[M+K]+	272.938518	149.0
[M+H-H2O]+	216.972620	138.0
[M+HCOO]-	278.973561	156.2
[M+CH3COO]-	292.989211	183.2
[M+Na-2H]-	254.950026	146.5
[M]+	233.97481142	148.7
[M]-	233.97590858	148.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe