CID 2818302

860611-67-2

Structural Information

Molecular Formula

C₂₀H₂₂N₂O

SMILES

CC1=CC=C(C=C1)C2C(=C(NC3=C2C(=O)CC(C3)(C)C)C)C#N

InChI

InChI=1S/C20H22N2O/c1-12-5-7-14(8-6-12)18-15(11-21)13(2)22-16-9-20(3,4)10-17(23)19(16)18/h5-8,18,22H,9-10H2,1-4H3

InChIKey

NNIPDAFVQDHEIJ-UHFFFAOYSA-N

Compound name

2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 306.17322 Da
Monoisotopic Mass: 3.5
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]+	307.180496	176.1
[M+Na]+	329.162438	187.6
[M-H]-	305.165944	180.1
[M+NH4]+	324.207043	191.0
[M+K]+	345.136378	178.4
[M+H-H2O]+	289.170480	162.4
[M+HCOO]-	351.171421	188.6
[M+CH3COO]-	365.187071	185.2
[M+Na-2H]-	327.147886	177.1
[M]+	306.17267142	168.8
[M]-	306.17376858	168.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.