CID 16774314

(3-cyanophenyl)methanesulfonyl chloride

Structural Information

Molecular Formula
C8H6ClNO2S
SMILES
C1=CC(=CC(=C1)C#N)CS(=O)(=O)Cl
InChI
InChI=1S/C8H6ClNO2S/c9-13(11,12)6-8-3-1-2-7(4-8)5-10/h1-4H,6H2
InChIKey
YNWYDZBBHOWDAE-UHFFFAOYSA-N
Compound name
(3-cyanophenyl)methanesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

105
Patents

214.98077 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.988046 149.2
[M+Na]+ 237.969988 161.7
[M-H]- 213.973494 154.0
[M+NH4]+ 233.014593 167.7
[M+K]+ 253.943928 157.1
[M+H-H2O]+ 197.978030 138.6
[M+HCOO]- 259.978971 160.7
[M+CH3COO]- 273.994621 193.2
[M+Na-2H]- 235.955436 153.3
[M]+ 214.98022142 148.7
[M]- 214.98131858 148.7
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