CID 2818321

342046-22-4

Structural Information

Molecular Formula
C20H22N2O2
SMILES
CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=CC(=CC=C3)OC)C#N
InChI
InChI=1S/C20H22N2O2/c1-12-15(11-21)18(13-6-5-7-14(8-13)24-4)19-16(22-12)9-20(2,3)10-17(19)23/h5-8,18,22H,9-10H2,1-4H3
InChIKey
JUEIAJWYHNTPIA-UHFFFAOYSA-N
Compound name
4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

322.16812 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.175396 178.7
[M+Na]+ 345.157338 190.0
[M-H]- 321.160844 182.6
[M+NH4]+ 340.201943 192.9
[M+K]+ 361.131278 181.4
[M+H-H2O]+ 305.165380 164.8
[M+HCOO]- 367.166321 191.3
[M+CH3COO]- 381.181971 219.2
[M+Na-2H]- 343.142786 179.8
[M]+ 322.16757142 172.6
[M]- 322.16866858 172.6
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

No patent data available for this compound.