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

44
Patents

133.01974 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 134.02702 129.5
[M+Na]+ 156.00896 139.8
[M-H]- 132.01246 131.7
[M+NH4]+ 151.05356 149.9
[M+K]+ 171.98290 140.0
[M+H-H2O]+ 116.01700 119.0
[M+HCOO]- 178.01794 143.7
[M+CH3COO]- 192.03359 183.0
[M+Na-2H]- 153.99441 133.2
[M]+ 133.01919 127.3
[M]- 133.02029 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