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

364
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

No literature data available for this compound.

Patent stripe

patents stripe