CID 55279368

3-cyano-5-methylbenzene-1-sulfonyl chloride

Structural Information

Molecular Formula
C8H6ClNO2S
SMILES
CC1=CC(=CC(=C1)S(=O)(=O)Cl)C#N
InChI
InChI=1S/C8H6ClNO2S/c1-6-2-7(5-10)4-8(3-6)13(9,11)12/h2-4H,1H3
InChIKey
QFIHSQQKLAQZBB-UHFFFAOYSA-N
Compound name
3-cyano-5-methylbenzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.98077 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.988046 148.5
[M+Na]+ 237.969988 161.7
[M-H]- 213.973494 153.6
[M+NH4]+ 233.014593 167.2
[M+K]+ 253.943928 157.2
[M+H-H2O]+ 197.978030 138.2
[M+HCOO]- 259.978971 160.0
[M+CH3COO]- 273.994621 194.3
[M+Na-2H]- 235.955436 152.0
[M]+ 214.98022142 148.3
[M]- 214.98131858 148.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.