CID 2766175

2,7,7-trimethyl-5-oxo-4-(pyridin-3-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

Structural Information

Molecular Formula
C18H19N3O
SMILES
CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=CN=CC=C3)C#N
InChI
InChI=1S/C18H19N3O/c1-11-13(9-19)16(12-5-4-6-20-10-12)17-14(21-11)7-18(2,3)8-15(17)22/h4-6,10,16,21H,7-8H2,1-3H3
InChIKey
ILPDBKNHQWMHEL-UHFFFAOYSA-N
Compound name
2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

6
Patents

293.1528 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.16008 171.4
[M+Na]+ 316.14202 182.5
[M-H]- 292.14552 173.7
[M+NH4]+ 311.18662 185.0
[M+K]+ 332.11596 173.6
[M+H-H2O]+ 276.15006 156.5
[M+HCOO]- 338.15100 183.1
[M+CH3COO]- 352.16665 180.1
[M+Na-2H]- 314.12747 173.9
[M]+ 293.15225 163.4
[M]- 293.15335 163.4
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