CID 21270162

3-(methylsulfonyl)phenylacetonitrile

Structural Information

Molecular Formula
C9H9NO2S
SMILES
CS(=O)(=O)C1=CC=CC(=C1)CC#N
InChI
InChI=1S/C9H9NO2S/c1-13(11,12)9-4-2-3-8(7-9)5-6-10/h2-4,7H,5H2,1H3
InChIKey
IPVGUJXVEIJIDI-UHFFFAOYSA-N
Compound name
2-(3-methylsulfonylphenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

195.0354 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.04268 138.0
[M+Na]+ 218.02462 149.6
[M+NH4]+ 213.06922 142.8
[M+K]+ 233.99856 139.5
[M-H]- 194.02812 132.1
[M+Na-2H]- 216.01007 141.8
[M]+ 195.03485 137.6
[M]- 195.03595 137.6
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