CID 86115991

Chembl3544559

Structural Information

Molecular Formula

C₁₂H₁₄ClNO₂

SMILES

C1CC(C(=O)CC1O)(C2=CC=CC=C2Cl)N

InChI

InChI=1S/C12H14ClNO2/c13-10-4-2-1-3-9(10)12(14)6-5-8(15)7-11(12)16/h1-4,8,15H,5-7,14H2

InChIKey

JNIMTHZVAYLUSL-UHFFFAOYSA-N

Compound name

2-amino-2-(2-chlorophenyl)-5-hydroxycyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 239.0713 Da
Monoisotopic Mass: 1.1
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]+	240.07858	151.2
[M+Na]+	262.06052	159.2
[M-H]-	238.06402	156.2
[M+NH4]+	257.10512	170.6
[M+K]+	278.03446	154.0
[M+H-H2O]+	222.06856	146.3
[M+HCOO]-	284.06950	167.0
[M+CH3COO]-	298.08515	188.8
[M+Na-2H]-	260.04597	154.8
[M]+	239.07075	147.6
[M]-	239.07185	147.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.