CID 22033187

1053658-37-9

Structural Information

Molecular Formula
C5H9NS
SMILES
C(CCS)CC#N
InChI
InChI=1S/C5H9NS/c6-4-2-1-3-5-7/h7H,1-3,5H2
InChIKey
PABCJNLBWRWMLO-UHFFFAOYSA-N
Compound name
5-sulfanylpentanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

298
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

No literature data available for this compound.

Patent stripe

patents stripe