CID 79803215

3-[(4-methylthiophen-3-yl)formamido]propanoic acid

Structural Information

Molecular Formula
C9H11NO3S
SMILES
CC1=CSC=C1C(=O)NCCC(=O)O
InChI
InChI=1S/C9H11NO3S/c1-6-4-14-5-7(6)9(13)10-3-2-8(11)12/h4-5H,2-3H2,1H3,(H,10,13)(H,11,12)
InChIKey
FIGNLPMSKYTYDK-UHFFFAOYSA-N
Compound name
3-[(4-methylthiophene-3-carbonyl)amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

213.04596 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.053236 146.8
[M+Na]+ 236.035178 153.7
[M-H]- 212.038684 149.4
[M+NH4]+ 231.079783 166.7
[M+K]+ 252.009118 151.2
[M+H-H2O]+ 196.043220 141.1
[M+HCOO]- 258.044161 165.1
[M+CH3COO]- 272.059811 184.0
[M+Na-2H]- 234.020626 146.5
[M]+ 213.04541142 148.9
[M]- 213.04650858 148.9
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.