CID 81230

6752-38-1

Structural Information

Molecular Formula

C₇H₄ClNO₃S

SMILES

C1=CC(=CC=C1N=C=O)S(=O)(=O)Cl

InChI

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

InChIKey

PUXGCFRABSKGED-UHFFFAOYSA-N

Compound name

4-isocyanatobenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 359
Patents: 216.96004 Da
Monoisotopic Mass: 2.7
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]+	217.967316	139.1
[M+Na]+	239.949258	149.9
[M-H]-	215.952764	145.2
[M+NH4]+	234.993863	159.5
[M+K]+	255.923198	145.9
[M+H-H2O]+	199.957300	134.5
[M+HCOO]-	261.958241	156.8
[M+CH3COO]-	275.973891	183.8
[M+Na-2H]-	237.934706	145.5
[M]+	216.95949142	144.7
[M]-	216.96058858	144.7

Literature stripe

literature stripe

Patent stripe

patents stripe