CID 53416087

51444-79-2

Structural Information

Molecular Formula

C₂₂H₂₇NO₄

SMILES

CCCCCCCCOC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C22H27NO4/c1-2-3-4-5-6-9-16-27-20-11-8-7-10-19(20)21(24)23-18-14-12-17(13-15-18)22(25)26/h7-8,10-15H,2-6,9,16H2,1H3,(H,23,24)(H,25,26)

InChIKey

IYKWPMYHASDTRV-UHFFFAOYSA-N

Compound name

4-[(2-octoxybenzoyl)amino]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 369.194 Da
Monoisotopic Mass: 5.7
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]+	370.20128	191.3
[M+Na]+	392.18322	194.4
[M-H]-	368.18672	195.4
[M+NH4]+	387.22782	202.0
[M+K]+	408.15716	190.2
[M+H-H2O]+	352.19126	182.0
[M+HCOO]-	414.19220	211.5
[M+CH3COO]-	428.20785	218.4
[M+Na-2H]-	390.16867	191.2
[M]+	369.19345	194.2
[M]-	369.19455	194.2

Literature stripe

literature stripe

Patent stripe

patents stripe