CID 28366837

2-(4-ethylbenzamido)thiophene-3-carboxylic acid

Structural Information

Molecular Formula
C14H13NO3S
SMILES
CCC1=CC=C(C=C1)C(=O)NC2=C(C=CS2)C(=O)O
InChI
InChI=1S/C14H13NO3S/c1-2-9-3-5-10(6-4-9)12(16)15-13-11(14(17)18)7-8-19-13/h3-8H,2H2,1H3,(H,15,16)(H,17,18)
InChIKey
DMGZVYBIMPTIKD-UHFFFAOYSA-N
Compound name
2-[(4-ethylbenzoyl)amino]thiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

275.0616 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.06888 162.3
[M+Na]+ 298.05082 169.3
[M-H]- 274.05432 168.3
[M+NH4]+ 293.09542 179.7
[M+K]+ 314.02476 165.3
[M+H-H2O]+ 258.05886 155.8
[M+HCOO]- 320.05980 180.7
[M+CH3COO]- 334.07545 195.9
[M+Na-2H]- 296.03627 161.5
[M]+ 275.06105 164.3
[M]- 275.06215 164.3
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

patents stripe