CID 890858

692281-53-1

Structural Information

Molecular Formula

C₁₇H₁₇NO₄

SMILES

COC1=CC=C(C=C1)CCC(=O)NC2=CC=CC=C2C(=O)O

InChI

InChI=1S/C17H17NO4/c1-22-13-9-6-12(7-10-13)8-11-16(19)18-15-5-3-2-4-14(15)17(20)21/h2-7,9-10H,8,11H2,1H3,(H,18,19)(H,20,21)

InChIKey

YAGIVYNOUNSJPB-UHFFFAOYSA-N

Compound name

2-[3-(4-methoxyphenyl)propanoylamino]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 299.11575 Da
Monoisotopic Mass: 3.7
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]+	300.12303	169.7
[M+Na]+	322.10497	181.4
[M+NH4]+	317.14957	175.8
[M+K]+	338.07891	175.6
[M-H]-	298.10847	172.5
[M+Na-2H]-	320.09042	176.4
[M]+	299.11520	171.9
[M]-	299.11630	171.9

Literature stripe

literature stripe

Patent stripe

patents stripe