CID 138587

4-chlorobenzenesulfonyl isocyanate

Structural Information

Molecular Formula

C₇H₄ClNO₃S

SMILES

C1=CC(=CC=C1S(=O)(=O)N=C=O)Cl

InChI

InChI=1S/C7H4ClNO3S/c8-6-1-3-7(4-2-6)13(11,12)9-5-10/h1-4H

InChIKey

JGHDVROWMPBQSR-UHFFFAOYSA-N

Compound name

4-chloro-N-(oxomethylidene)benzenesulfonamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 400
Patents: 216.96004 Da
Monoisotopic Mass: 2.9
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]+	217.96732	142.3
[M+Na]+	239.94926	154.8
[M+NH4]+	234.99386	150.1
[M+K]+	255.92320	146.9
[M-H]-	215.95276	143.6
[M+Na-2H]-	237.93471	148.7
[M]+	216.95949	145.1
[M]-	216.96059	145.1

Literature stripe

literature stripe

Patent stripe

patents stripe