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

206
Patents

115.04557 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 116.05285 121.9
[M+Na]+ 138.03479 131.7
[M-H]- 114.03829 123.9
[M+NH4]+ 133.07939 143.4
[M+K]+ 154.00873 131.2
[M+H-H2O]+ 98.042830 111.2
[M+HCOO]- 160.04377 137.6
[M+CH3COO]- 174.05942 183.0
[M+Na-2H]- 136.02024 126.2
[M]+ 115.04502 120.1
[M]- 115.04612 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