CID 3073065

145657-26-7

Structural Information

Molecular Formula

C₁₂H₁₁Cl₂NO

SMILES

C1CC(=CC(=O)C1)NC2=C(C(=CC=C2)Cl)Cl

InChI

InChI=1S/C12H11Cl2NO/c13-10-5-2-6-11(12(10)14)15-8-3-1-4-9(16)7-8/h2,5-7,15H,1,3-4H2

InChIKey

OTTPFCJTQXRWHO-UHFFFAOYSA-N

Compound name

3-(2,3-dichloroanilino)cyclohex-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 914
Patents: 255.02177 Da
Monoisotopic Mass: 3.4
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]+	256.02905	153.2
[M+Na]+	278.01099	162.1
[M-H]-	254.01449	159.1
[M+NH4]+	273.05559	171.3
[M+K]+	293.98493	155.7
[M+H-H2O]+	238.01903	147.9
[M+HCOO]-	300.01997	167.1
[M+CH3COO]-	314.03562	194.4
[M+Na-2H]-	275.99644	157.2
[M]+	255.02122	153.4
[M]-	255.02232	153.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe