CID 13197973

2-(ethylsulfanyl)propanenitrile

Structural Information

Molecular Formula
C5H9NS
SMILES
CCSC(C)C#N
InChI
InChI=1S/C5H9NS/c1-3-7-5(2)4-6/h5H,3H2,1-2H3
InChIKey
VVOIVFPLDQYDNZ-UHFFFAOYSA-N
Compound name
2-ethylsulfanylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

115.04557 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 116.052846 123.4
[M+Na]+ 138.034788 132.9
[M-H]- 114.038294 125.4
[M+NH4]+ 133.079393 144.8
[M+K]+ 154.008728 132.7
[M+H-H2O]+ 98.042830 112.7
[M+HCOO]- 160.043771 138.1
[M+CH3COO]- 174.059421 183.7
[M+Na-2H]- 136.020236 126.6
[M]+ 115.04502142 120.9
[M]- 115.04611858 120.9
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