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]+ 276.068876 162.3
[M+Na]+ 298.050818 169.3
[M-H]- 274.054324 168.3
[M+NH4]+ 293.095423 179.7
[M+K]+ 314.024758 165.3
[M+H-H2O]+ 258.058860 155.8
[M+HCOO]- 320.059801 180.7
[M+CH3COO]- 334.075451 195.9
[M+Na-2H]- 296.036266 161.5
[M]+ 275.06105142 164.3
[M]- 275.06214858 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