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]+ 320.05873 171.7
[M+Na]+ 342.04067 177.9
[M-H]- 318.04417 176.3
[M+NH4]+ 337.08527 186.3
[M+K]+ 358.01461 174.2
[M+H-H2O]+ 302.04871 165.2
[M+HCOO]- 364.04965 187.7
[M+CH3COO]- 378.06530 202.4
[M+Na-2H]- 340.02612 168.8
[M]+ 319.05090 174.1
[M]- 319.05200 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.