CID 100962

59121-24-3

Structural Information

Molecular Formula
C5H9NS
SMILES
CSCCCC#N
InChI
InChI=1S/C5H9NS/c1-7-5-3-2-4-6/h2-3,5H2,1H3
InChIKey
JPWPMBYFDCHLKL-UHFFFAOYSA-N
Compound name
4-methylsulfanylbutanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

232
Patents

115.04557 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 116.052846 121.9
[M+Na]+ 138.034788 131.7
[M-H]- 114.038294 123.9
[M+NH4]+ 133.079393 143.4
[M+K]+ 154.008728 131.2
[M+H-H2O]+ 98.042830 111.2
[M+HCOO]- 160.043771 137.6
[M+CH3COO]- 174.059421 183.0
[M+Na-2H]- 136.020236 126.2
[M]+ 115.04502142 120.1
[M]- 115.04611858 120.1
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