CID 16794335

372198-49-7

Structural Information

Molecular Formula

C₈H₆ClNO₂S

SMILES

CC1=C(C=C(C=C1)C#N)S(=O)(=O)Cl

InChI

InChI=1S/C8H6ClNO2S/c1-6-2-3-7(5-10)4-8(6)13(9,11)12/h2-4H,1H3

InChIKey

HDCNLHWRDPSBDB-UHFFFAOYSA-N

Compound name

5-cyano-2-methylbenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 214.98077 Da
Monoisotopic Mass: 2.0
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]+	215.98805	148.5
[M+Na]+	237.96999	161.7
[M-H]-	213.97349	153.6
[M+NH4]+	233.01459	167.2
[M+K]+	253.94393	157.2
[M+H-H2O]+	197.97803	138.2
[M+HCOO]-	259.97897	160.0
[M+CH3COO]-	273.99462	194.3
[M+Na-2H]-	235.95544	152.0
[M]+	214.98022	148.3
[M]-	214.98132	148.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe