CID 79776

5697-44-9

Structural Information

Molecular Formula
C9H9NO2S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)CC#N
InChI
InChI=1S/C9H9NO2S/c1-8-2-4-9(5-3-8)13(11,12)7-6-10/h2-5H,7H2,1H3
InChIKey
BBNNLJMGPASZPD-UHFFFAOYSA-N
Compound name
2-(4-methylphenyl)sulfonylacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

565
Patents

195.0354 Da
Monoisotopic Mass

1.3
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

literature stripe

Patent stripe

patents stripe