CID 3613404

Methyl 2-acetamido-3-sulfanylpropanoate

Structural Information

Molecular Formula
C6H11NO3S
SMILES
CC(=O)NC(CS)C(=O)OC
InChI
InChI=1S/C6H11NO3S/c1-4(8)7-5(3-11)6(9)10-2/h5,11H,3H2,1-2H3,(H,7,8)
InChIKey
QTKAQJWFVXPIFV-UHFFFAOYSA-N
Compound name
methyl 2-acetamido-3-sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

16
References

770
Patents

177.04596 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.05324 137.5
[M+Na]+ 200.03518 143.5
[M-H]- 176.03868 138.0
[M+NH4]+ 195.07978 157.6
[M+K]+ 216.00912 143.5
[M+H-H2O]+ 160.04322 132.0
[M+HCOO]- 222.04416 154.7
[M+CH3COO]- 236.05981 181.2
[M+Na-2H]- 198.02063 137.9
[M]+ 177.04541 140.8
[M]- 177.04651 140.8
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