CID 99295

35120-10-6

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

381
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 114.2
[M+Na]+ 110.00349 124.8
[M-H]- 86.006994 116.5
[M+NH4]+ 105.04809 136.6
[M+K]+ 125.97743 124.7
[M+H-H2O]+ 70.011530 103.8
[M+HCOO]- 132.01247 130.5
[M+CH3COO]- 146.02812 177.5
[M+Na-2H]- 107.98894 119.4
[M]+ 87.013721 111.7
[M]- 87.014819 111.7
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