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

108
Patents

214.98077 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.98805 149.2
[M+Na]+ 237.96999 161.7
[M-H]- 213.97349 154.0
[M+NH4]+ 233.01459 167.7
[M+K]+ 253.94393 157.1
[M+H-H2O]+ 197.97803 138.6
[M+HCOO]- 259.97897 160.7
[M+CH3COO]- 273.99462 193.2
[M+Na-2H]- 235.95544 153.3
[M]+ 214.98022 148.7
[M]- 214.98132 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