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]+ 214.053236 148.0
[M+Na]+ 236.035178 153.7
[M-H]- 212.038684 150.3
[M+NH4]+ 231.079783 167.5
[M+K]+ 252.009118 151.8
[M+H-H2O]+ 196.043220 142.1
[M+HCOO]- 258.044161 165.3
[M+CH3COO]- 272.059811 183.7
[M+Na-2H]- 234.020626 147.1
[M]+ 213.04541142 149.1
[M]- 213.04650858 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.