CID 184360

104675-23-2

Structural Information

Molecular Formula

C₁₃H₁₂N₂O

SMILES

C1CC(=CC(=O)C1)NC2=CC=CC=C2C#N

InChI

InChI=1S/C13H12N2O/c14-9-10-4-1-2-7-13(10)15-11-5-3-6-12(16)8-11/h1-2,4,7-8,15H,3,5-6H2

InChIKey

HCMIHVZZMOSHIE-UHFFFAOYSA-N

Compound name

2-[(3-oxocyclohexen-1-yl)amino]benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 10
References: 18
Patents: 212.09496 Da
Monoisotopic Mass: 2.4
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]+	213.10224	152.2
[M+Na]+	235.08418	164.5
[M+NH4]+	230.12878	157.4
[M+K]+	251.05812	153.8
[M-H]-	211.08768	149.4
[M+Na-2H]-	233.06963	157.5
[M]+	212.09441	152.3
[M]-	212.09551	152.3

Literature stripe

literature stripe

Patent stripe

patents stripe