CID 162345365

Ns00133308

Structural Information

Molecular Formula

C₁₃H₉Cl₂NO₂

SMILES

C1C(=O)C=CC(=C1C=O)NC2=C(C=CC=C2Cl)Cl

InChI

InChI=1S/C13H9Cl2NO2/c14-10-2-1-3-11(15)13(10)16-12-5-4-9(18)6-8(12)7-17/h1-5,7,16H,6H2

InChIKey

OJFJHBWFVONBJZ-UHFFFAOYSA-N

Compound name

2-(2,6-dichloroanilino)-5-oxocyclohexa-1,3-diene-1-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 281.00104 Da
Monoisotopic Mass: 3.3
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]+	282.008316	157.8
[M+Na]+	303.990258	168.3
[M-H]-	279.993764	164.4
[M+NH4]+	299.034863	175.1
[M+K]+	319.964198	161.7
[M+H-H2O]+	263.998300	152.4
[M+HCOO]-	325.999241	173.2
[M+CH3COO]-	340.014891	199.5
[M+Na-2H]-	301.975706	161.6
[M]+	281.00049142	160.9
[M]-	281.00158858	160.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.