CID 82413

10154-75-3

Structural Information

Molecular Formula
C9H9NO2S
SMILES
C1=CC=C(C=C1)S(=O)(=O)CCC#N
InChI
InChI=1S/C9H9NO2S/c10-7-4-8-13(11,12)9-5-2-1-3-6-9/h1-3,5-6H,4,8H2
InChIKey
OVZPZPVSUAKTCM-UHFFFAOYSA-N
Compound name
3-(benzenesulfonyl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

52
Patents

195.0354 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.04268 139.0
[M+Na]+ 218.02462 150.2
[M+NH4]+ 213.06922 143.7
[M+K]+ 233.99856 139.9
[M-H]- 194.02812 133.0
[M+Na-2H]- 216.01007 142.9
[M]+ 195.03485 138.5
[M]- 195.03595 138.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe