CID 12210105

36646-70-5

Structural Information

Molecular Formula

C₁₂H₁₃NO

SMILES

C1C(CC(=O)C=C1N)C2=CC=CC=C2

InChI

InChI=1S/C12H13NO/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9/h1-5,8,10H,6-7,13H2

InChIKey

VMMNLWBJTKNPSZ-UHFFFAOYSA-N

Compound name

3-amino-5-phenylcyclohex-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 187.09972 Da
Monoisotopic Mass: 1.3
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]+	188.10700	139.7
[M+Na]+	210.08894	146.5
[M-H]-	186.09244	145.9
[M+NH4]+	205.13354	158.8
[M+K]+	226.06288	143.0
[M+H-H2O]+	170.09698	132.9
[M+HCOO]-	232.09792	162.8
[M+CH3COO]-	246.11357	184.3
[M+Na-2H]-	208.07439	144.8
[M]+	187.09917	135.1
[M]-	187.10027	135.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe