CID 82413

Propanenitrile, 3-(phenylsulfonyl)-

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

55
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 148.1
[M+Na]+ 218.02462 158.8
[M-H]- 194.02812 152.3
[M+NH4]+ 213.06922 166.2
[M+K]+ 233.99856 155.5
[M+H-H2O]+ 178.03266 136.2
[M+HCOO]- 240.03360 163.4
[M+CH3COO]- 254.04925 191.5
[M+Na-2H]- 216.01007 152.7
[M]+ 195.03485 145.8
[M]- 195.03595 145.8
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