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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.18050 176.1
[M+Na]+ 329.16244 187.6
[M-H]- 305.16594 180.1
[M+NH4]+ 324.20704 191.0
[M+K]+ 345.13638 178.4
[M+H-H2O]+ 289.17048 162.4
[M+HCOO]- 351.17142 188.6
[M+CH3COO]- 365.18707 185.2
[M+Na-2H]- 327.14789 177.1
[M]+ 306.17267 168.8
[M]- 306.17377 168.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.