CID 596694

4'-(ethoxycarbonyl)glutaranilic acid

Structural Information

Molecular Formula

C₁₄H₁₇NO₅

SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=O)CCCC(=O)O

InChI

InChI=1S/C14H17NO5/c1-2-20-14(19)10-6-8-11(9-7-10)15-12(16)4-3-5-13(17)18/h6-9H,2-5H2,1H3,(H,15,16)(H,17,18)

InChIKey

YEPCOXMLVUHOEG-UHFFFAOYSA-N

Compound name

5-(4-ethoxycarbonylanilino)-5-oxopentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 279.1107 Da
Monoisotopic Mass: 1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	280.117976	163.3
[M+Na]+	302.099918	167.9
[M-H]-	278.103424	165.0
[M+NH4]+	297.144523	177.8
[M+K]+	318.073858	166.5
[M+H-H2O]+	262.107960	156.2
[M+HCOO]-	324.108901	184.3
[M+CH3COO]-	338.124551	199.1
[M+Na-2H]-	300.085366	164.3
[M]+	279.11015142	165.7
[M]-	279.11124858	165.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe