CID 548386

3-(methylthio)propanenitrile

Structural Information

Molecular Formula
C4H7NS
SMILES
CSCCC#N
InChI
InChI=1S/C4H7NS/c1-6-4-2-3-5/h2,4H2,1H3
InChIKey
INDWVHABTMSBCJ-UHFFFAOYSA-N
Compound name
3-methylsulfanylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

127
Patents

101.02992 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 102.03720 114.8
[M+Na]+ 124.01914 125.4
[M+NH4]+ 119.06374 120.8
[M+K]+ 139.99308 115.1
[M-H]- 100.02264 108.6
[M+Na-2H]- 122.00459 117.4
[M]+ 101.02937 114.1
[M]- 101.03047 114.1
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