CID 5272188

4-[[1-ethoxy-2-oxo-2-(2-thienyl)ethyl]amino]benzoic acid

Structural Information

Molecular Formula
C15H15NO4S
SMILES
CCOC(C(=O)C1=CC=CS1)NC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C15H15NO4S/c1-2-20-14(13(17)12-4-3-9-21-12)16-11-7-5-10(6-8-11)15(18)19/h3-9,14,16H,2H2,1H3,(H,18,19)
InChIKey
WQCMCDROBMQDFH-UHFFFAOYSA-N
Compound name
4-[(1-ethoxy-2-oxo-2-thiophen-2-ylethyl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

305.07217 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.079446 170.2
[M+Na]+ 328.061388 175.2
[M-H]- 304.064894 175.6
[M+NH4]+ 323.105993 185.7
[M+K]+ 344.035328 172.2
[M+H-H2O]+ 288.069430 163.1
[M+HCOO]- 350.070371 187.5
[M+CH3COO]- 364.086021 201.3
[M+Na-2H]- 326.046836 168.8
[M]+ 305.07162142 173.0
[M]- 305.07271858 173.0
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.