CID 56604721

2-(cyclopropanesulfonyl)acetonitrile

Structural Information

Molecular Formula
C5H7NO2S
SMILES
C1CC1S(=O)(=O)CC#N
InChI
InChI=1S/C5H7NO2S/c6-3-4-9(7,8)5-1-2-5/h5H,1-2,4H2
InChIKey
VCXXULKHKGKURQ-UHFFFAOYSA-N
Compound name
2-cyclopropylsulfonylacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

145.01974 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.027016 129.3
[M+Na]+ 168.008958 145.2
[M-H]- 144.012464 136.6
[M+NH4]+ 163.053563 146.6
[M+K]+ 183.982898 140.7
[M+H-H2O]+ 128.017000 120.4
[M+HCOO]- 190.017941 146.4
[M+CH3COO]- 204.033591 186.8
[M+Na-2H]- 165.994406 135.9
[M]+ 145.01919142 130.9
[M]- 145.02028858 130.9
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