CID 3046857

Ig-243-na

Structural Information

Molecular Formula

C₁₈H₁₃Cl₂NO₂

SMILES

C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C3=CC=CC=C32)Cl)Cl

InChI

InChI=1S/C18H13Cl2NO2/c19-14-10-15(20)18(13-7-3-2-6-12(13)14)21-16-8-4-1-5-11(16)9-17(22)23/h1-8,10,21H,9H2,(H,22,23)

InChIKey

MEMVVLQEHWDXRM-UHFFFAOYSA-N

Compound name

2-[2-[(2,4-dichloronaphthalen-1-yl)amino]phenyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 345.03235 Da
Monoisotopic Mass: 5.4
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]+	346.039626	174.8
[M+Na]+	368.021568	184.6
[M-H]-	344.025074	180.7
[M+NH4]+	363.066173	189.8
[M+K]+	383.995508	176.8
[M+H-H2O]+	328.029610	168.8
[M+HCOO]-	390.030551	187.2
[M+CH3COO]-	404.046201	185.7
[M+Na-2H]-	366.007016	178.7
[M]+	345.03180142	178.7
[M]-	345.03289858	178.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe