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

12
Patents

115.04557 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 116.05285 123.4
[M+Na]+ 138.03479 132.9
[M-H]- 114.03829 125.4
[M+NH4]+ 133.07939 144.8
[M+K]+ 154.00873 132.7
[M+H-H2O]+ 98.042830 112.7
[M+HCOO]- 160.04377 138.1
[M+CH3COO]- 174.05942 183.7
[M+Na-2H]- 136.02024 126.6
[M]+ 115.04502 120.9
[M]- 115.04612 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