CID 162835

Dehydronorketamine

Structural Information

Molecular Formula

C₁₂H₁₂ClNO

SMILES

C1CC(C(=O)C=C1)(C2=CC=CC=C2Cl)N

InChI

InChI=1S/C12H12ClNO/c13-10-6-2-1-5-9(10)12(14)8-4-3-7-11(12)15/h1-3,5-7H,4,8,14H2

InChIKey

BXBPJMHHWPXBJL-UHFFFAOYSA-N

Compound name

6-amino-6-(2-chlorophenyl)cyclohex-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 10
References: 352
Patents: 221.06075 Da
Monoisotopic Mass: 2.2
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]+	222.06803	146.6
[M+Na]+	244.04997	155.2
[M-H]-	220.05347	153.0
[M+NH4]+	239.09457	167.3
[M+K]+	260.02391	150.1
[M+H-H2O]+	204.05801	141.2
[M+HCOO]-	266.05895	165.2
[M+CH3COO]-	280.07460	187.6
[M+Na-2H]-	242.03542	152.2
[M]+	221.06020	144.4
[M]-	221.06130	144.4

Literature stripe

literature stripe

Patent stripe

patents stripe