CID 54594768

4-cyano-2-methylbenzene-1-sulfonyl chloride

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

214.98077 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
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

patents stripe