CID 61693063

2-methanesulfonylpropanenitrile

Structural Information

Molecular Formula
C4H7NO2S
SMILES
CC(C#N)S(=O)(=O)C
InChI
InChI=1S/C4H7NO2S/c1-4(3-5)8(2,6)7/h4H,1-2H3
InChIKey
ATLQGSIGVHOJKS-UHFFFAOYSA-N
Compound name
2-methylsulfonylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

133.01974 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 134.027016 129.5
[M+Na]+ 156.008958 139.8
[M-H]- 132.012464 131.7
[M+NH4]+ 151.053563 149.9
[M+K]+ 171.982898 140.0
[M+H-H2O]+ 116.017000 119.0
[M+HCOO]- 178.017941 143.7
[M+CH3COO]- 192.033591 183.0
[M+Na-2H]- 153.994406 133.2
[M]+ 133.01919142 127.3
[M]- 133.02028858 127.3
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