CID 99295

(methylthio)acetonitrile

Structural Information

Molecular Formula
C3H5NS
SMILES
CSCC#N
InChI
InChI=1S/C3H5NS/c1-5-3-2-4/h3H2,1H3
InChIKey
ZRIGDBVSVFSVLL-UHFFFAOYSA-N
Compound name
2-methylsulfanylacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

324
Patents

87.01427 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 88.021546 110.9
[M+Na]+ 110.00349 121.7
[M+NH4]+ 105.04809 117.1
[M+K]+ 125.97743 111.5
[M-H]- 86.006994 104.7
[M+Na-2H]- 107.98894 113.7
[M]+ 87.013721 110.2
[M]- 87.014819 110.2
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