CID 785088

145657-28-9

Structural Information

Molecular Formula

C₁₅H₁₆N₂O

SMILES

CC1(CC(=CC(=O)C1)NC2=CC=CC=C2C#N)C

InChI

InChI=1S/C15H16N2O/c1-15(2)8-12(7-13(18)9-15)17-14-6-4-3-5-11(14)10-16/h3-7,17H,8-9H2,1-2H3

InChIKey

IXPVVOPDXTXQOP-UHFFFAOYSA-N

Compound name

2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 240.12627 Da
Monoisotopic Mass: 3.3
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]+	241.13355	156.3
[M+Na]+	263.11549	168.8
[M+NH4]+	258.16009	162.6
[M+K]+	279.08943	156.5
[M-H]-	239.11899	153.6
[M+Na-2H]-	261.10094	162.6
[M]+	240.12572	156.6
[M]-	240.12682	156.6

Literature stripe

literature stripe

Patent stripe

patents stripe