CID 642906

3-mercapto-n-methylpropanamide

Structural Information

Molecular Formula
C4H9NOS
SMILES
CNC(=O)CCS
InChI
InChI=1S/C4H9NOS/c1-5-4(6)2-3-7/h7H,2-3H2,1H3,(H,5,6)
InChIKey
VYQTZFNKSHBQKY-UHFFFAOYSA-N
Compound name
N-methyl-3-sulfanylpropanamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

233
Patents

119.04048 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 120.047756 122.4
[M+Na]+ 142.029698 129.7
[M-H]- 118.033204 123.2
[M+NH4]+ 137.074303 145.2
[M+K]+ 158.003638 129.0
[M+H-H2O]+ 102.037740 117.6
[M+HCOO]- 164.038681 141.6
[M+CH3COO]- 178.054331 171.0
[M+Na-2H]- 140.015146 126.0
[M]+ 119.03993142 124.2
[M]- 119.04102858 124.2
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