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]+ 306.07945 170.2
[M+Na]+ 328.06139 175.2
[M-H]- 304.06489 175.6
[M+NH4]+ 323.10599 185.7
[M+K]+ 344.03533 172.2
[M+H-H2O]+ 288.06943 163.1
[M+HCOO]- 350.07037 187.5
[M+CH3COO]- 364.08602 201.3
[M+Na-2H]- 326.04684 168.8
[M]+ 305.07162 173.0
[M]- 305.07272 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.