CID 12714644

Dapansutrile

Structural Information

Molecular Formula
C4H7NO2S
SMILES
CS(=O)(=O)CCC#N
InChI
InChI=1S/C4H7NO2S/c1-8(6,7)4-2-3-5/h2,4H2,1H3
InChIKey
LQFRYKBDZNPJSW-UHFFFAOYSA-N
Compound name
3-methylsulfonylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

30
References

588
Patents

133.01974 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 134.027016 128.6
[M+Na]+ 156.008958 139.3
[M-H]- 132.012464 130.8
[M+NH4]+ 151.053563 149.2
[M+K]+ 171.982898 139.0
[M+H-H2O]+ 116.017000 118.1
[M+HCOO]- 178.017941 143.9
[M+CH3COO]- 192.033591 182.3
[M+Na-2H]- 153.994406 133.4
[M]+ 133.01919142 127.1
[M]- 133.02028858 127.1
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