CID 5152227

15771-37-6

Structural Information

Molecular Formula
C5H9NOS
SMILES
C(CSCCO)C#N
InChI
InChI=1S/C5H9NOS/c6-2-1-4-8-5-3-7/h7H,1,3-5H2
InChIKey
LNJCGNRKWOHFFV-UHFFFAOYSA-N
Compound name
3-(2-hydroxyethylsulfanyl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6510
Patents

131.04048 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.04776 125.9
[M+Na]+ 154.02970 135.2
[M-H]- 130.03320 126.5
[M+NH4]+ 149.07430 146.0
[M+K]+ 170.00364 134.2
[M+H-H2O]+ 114.03774 115.2
[M+HCOO]- 176.03868 140.5
[M+CH3COO]- 190.05433 182.2
[M+Na-2H]- 152.01515 129.8
[M]+ 131.03993 123.6
[M]- 131.04103 123.6
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