CID 23060675

409112-19-2

Structural Information

Molecular Formula
C9H9NO2S
SMILES
CCS(=O)(=O)C1=CC=C(C=C1)C#N
InChI
InChI=1S/C9H9NO2S/c1-2-13(11,12)9-5-3-8(7-10)4-6-9/h3-6H,2H2,1H3
InChIKey
AGEMDQAWPNGQLE-UHFFFAOYSA-N
Compound name
4-ethylsulfonylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

74
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 147.4
[M+Na]+ 218.02462 158.8
[M-H]- 194.02812 151.9
[M+NH4]+ 213.06922 165.8
[M+K]+ 233.99856 155.7
[M+H-H2O]+ 178.03266 135.7
[M+HCOO]- 240.03360 162.7
[M+CH3COO]- 254.04925 192.5
[M+Na-2H]- 216.01007 151.4
[M]+ 195.03485 145.5
[M]- 195.03595 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