CID 825621

100445-54-3

Structural Information

Molecular Formula

C₁₄H₁₅Cl₂NO

SMILES

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

InChI

InChI=1S/C14H15Cl2NO/c1-14(2)7-9(6-10(18)8-14)17-12-5-3-4-11(15)13(12)16/h3-6,17H,7-8H2,1-2H3

InChIKey

XKOVPXDPRUZPGN-UHFFFAOYSA-N

Compound name

3-(2,3-dichloroanilino)-5,5-dimethylcyclohex-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 1
Patents: 283.05307 Da
Monoisotopic Mass: 4.2
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]+	284.06035	160.0
[M+Na]+	306.04229	169.9
[M-H]-	282.04579	166.4
[M+NH4]+	301.08689	179.4
[M+K]+	322.01623	163.4
[M+H-H2O]+	266.05033	155.3
[M+HCOO]-	328.05127	173.4
[M+CH3COO]-	342.06692	201.0
[M+Na-2H]-	304.02774	163.5
[M]+	283.05252	161.5
[M]-	283.05362	161.5

Literature stripe

literature stripe

Patent stripe

patents stripe