CID 13726

956-48-9

Structural Information

Molecular Formula

C₁₂H₇Cl₂NO₂

SMILES

C1=CC(=O)C=CC1=NC2=CC(=C(C(=C2)Cl)O)Cl

InChI

InChI=1S/C12H7Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,17H

InChIKey

FBWADIKARMIWNM-UHFFFAOYSA-N

Compound name

4-(3,5-dichloro-4-hydroxyphenyl)iminocyclohexa-2,5-dien-1-one

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 531
References: 14170
Patents: 266.98538 Da
Monoisotopic Mass: 2.8
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]+	267.99266	153.4
[M+Na]+	289.97460	164.5
[M-H]-	265.97810	160.2
[M+NH4]+	285.01920	171.4
[M+K]+	305.94854	158.1
[M+H-H2O]+	249.98264	148.3
[M+HCOO]-	311.98358	169.2
[M+CH3COO]-	325.99923	195.9
[M+Na-2H]-	287.96005	157.8
[M]+	266.98483	156.1
[M]-	266.98593	156.1

Literature stripe

literature stripe

Patent stripe

patents stripe