CID 9864959

Pd-118057

Structural Information

Molecular Formula

C₂₁H₁₇Cl₂NO₂

SMILES

C1=CC=C(C(=C1)C(=O)O)NC2=CC=C(C=C2)CCC3=CC(=C(C=C3)Cl)Cl

InChI

InChI=1S/C21H17Cl2NO2/c22-18-12-9-15(13-19(18)23)6-5-14-7-10-16(11-8-14)24-20-4-2-1-3-17(20)21(25)26/h1-4,7-13,24H,5-6H2,(H,25,26)

InChIKey

ZCQOSCDABPVAFB-UHFFFAOYSA-N

Compound name

2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 16
References: 28
Patents: 385.06363 Da
Monoisotopic Mass: 7.8
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]+	386.07091	187.9
[M+Na]+	408.05285	196.2
[M-H]-	384.05635	195.6
[M+NH4]+	403.09745	199.9
[M+K]+	424.02679	187.8
[M+H-H2O]+	368.06089	180.3
[M+HCOO]-	430.06183	200.7
[M+CH3COO]-	444.07748	217.9
[M+Na-2H]-	406.03830	189.4
[M]+	385.06308	191.5
[M]-	385.06418	191.5

Literature stripe

literature stripe

Patent stripe

patents stripe