CID 16227560

3-acetamido-3-(thiophen-2-yl)propanoic acid

Structural Information

Molecular Formula
C9H11NO3S
SMILES
CC(=O)NC(CC(=O)O)C1=CC=CS1
InChI
InChI=1S/C9H11NO3S/c1-6(11)10-7(5-9(12)13)8-3-2-4-14-8/h2-4,7H,5H2,1H3,(H,10,11)(H,12,13)
InChIKey
QWGNBONLKWHDHS-UHFFFAOYSA-N
Compound name
3-acetamido-3-thiophen-2-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

213.04596 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.05324 148.0
[M+Na]+ 236.03518 153.7
[M-H]- 212.03868 150.3
[M+NH4]+ 231.07978 167.5
[M+K]+ 252.00912 151.8
[M+H-H2O]+ 196.04322 142.1
[M+HCOO]- 258.04416 165.3
[M+CH3COO]- 272.05981 183.7
[M+Na-2H]- 234.02063 147.1
[M]+ 213.04541 149.1
[M]- 213.04651 149.1
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

No patent data available for this compound.