CID 53301991

3-chloro-5-cyanobenzene-1-sulfonyl chloride

Structural Information

Molecular Formula

C₇H₃Cl₂NO₂S

SMILES

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

InChI

InChI=1S/C7H3Cl2NO2S/c8-6-1-5(4-10)2-7(3-6)13(9,11)12/h1-3H

InChIKey

NNCVCCCUFMTMRO-UHFFFAOYSA-N

Compound name

3-chloro-5-cyanobenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 234.92615 Da
Monoisotopic Mass: 2.3
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]+	235.93343	150.3
[M+Na]+	257.91537	164.1
[M-H]-	233.91887	155.1
[M+NH4]+	252.95997	168.6
[M+K]+	273.88931	158.6
[M+H-H2O]+	217.92341	141.1
[M+HCOO]-	279.92435	157.6
[M+CH3COO]-	293.94000	195.7
[M+Na-2H]-	255.90082	153.6
[M]+	234.92560	150.6
[M]-	234.92670	150.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe