CID 3064738

2-thiopheneacetic acid, 5-benzamido-4-carboxy-3-methyl-

Structural Information

Molecular Formula
C15H13NO5S
SMILES
CC1=C(SC(=C1C(=O)O)NC(=O)C2=CC=CC=C2)CC(=O)O
InChI
InChI=1S/C15H13NO5S/c1-8-10(7-11(17)18)22-14(12(8)15(20)21)16-13(19)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,16,19)(H,17,18)(H,20,21)
InChIKey
HYGZYOLPBRGOMB-UHFFFAOYSA-N
Compound name
2-benzamido-5-(carboxymethyl)-4-methylthiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.05145 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.058726 171.7
[M+Na]+ 342.040668 177.9
[M-H]- 318.044174 176.3
[M+NH4]+ 337.085273 186.3
[M+K]+ 358.014608 174.2
[M+H-H2O]+ 302.048710 165.2
[M+HCOO]- 364.049651 187.7
[M+CH3COO]- 378.065301 202.4
[M+Na-2H]- 340.026116 168.8
[M]+ 319.05090142 174.1
[M]- 319.05199858 174.1
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

No patent data available for this compound.