CID 612115

2,7,7-trimethyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

Structural Information

Molecular Formula
C19H20N2O
SMILES
CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=CC=CC=C3)C#N
InChI
InChI=1S/C19H20N2O/c1-12-14(11-20)17(13-7-5-4-6-8-13)18-15(21-12)9-19(2,3)10-16(18)22/h4-8,17,21H,9-10H2,1-3H3
InChIKey
VLEZVELXWQAPHS-UHFFFAOYSA-N
Compound name
2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

292.15756 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.16484 172.6
[M+Na]+ 315.14678 183.8
[M-H]- 291.15028 176.5
[M+NH4]+ 310.19138 187.8
[M+K]+ 331.12072 174.5
[M+H-H2O]+ 275.15482 158.8
[M+HCOO]- 337.15576 185.4
[M+CH3COO]- 351.17141 181.8
[M+Na-2H]- 313.13223 174.7
[M]+ 292.15701 164.6
[M]- 292.15811 164.6
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

patents stripe