CID 98795

24706-50-1

Structural Information

Molecular Formula

C₁₂H₁₃NO

SMILES

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

InChI

InChI=1S/C12H13NO/c14-12-8-4-7-11(9-12)13-10-5-2-1-3-6-10/h1-3,5-6,9,13H,4,7-8H2

InChIKey

IVONJXTZXFTWNA-UHFFFAOYSA-N

Compound name

3-anilinocyclohex-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 187.09972 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]+	188.10700	139.1
[M+Na]+	210.08894	144.9
[M-H]-	186.09244	145.4
[M+NH4]+	205.13354	158.1
[M+K]+	226.06288	141.8
[M+H-H2O]+	170.09698	132.0
[M+HCOO]-	232.09792	162.8
[M+CH3COO]-	246.11357	183.8
[M+Na-2H]-	208.07439	146.0
[M]+	187.09917	135.0
[M]-	187.10027	135.0

Literature stripe

literature stripe

Patent stripe

patents stripe