CID 21270162

936482-57-4

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

11
Patents

195.0354 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.042676 147.4
[M+Na]+ 218.024618 158.8
[M-H]- 194.028124 151.9
[M+NH4]+ 213.069223 165.8
[M+K]+ 233.998558 155.7
[M+H-H2O]+ 178.032660 135.7
[M+HCOO]- 240.033601 162.7
[M+CH3COO]- 254.049251 192.5
[M+Na-2H]- 216.010066 151.4
[M]+ 195.03485142 145.5
[M]- 195.03594858 145.5
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