CID 24212569

853312-81-9

Structural Information

Molecular Formula
C20H21ClN2O2
SMILES
CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=C(C(=CC=C3)OC)Cl)C#N
InChI
InChI=1S/C20H21ClN2O2/c1-11-13(10-22)17(12-6-5-7-16(25-4)19(12)21)18-14(23-11)8-20(2,3)9-15(18)24/h5-7,17,23H,8-9H2,1-4H3
InChIKey
LVWWMVIJDYPMJR-UHFFFAOYSA-N
Compound name
4-(2-chloro-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

0
References

0
Patents

356.12915 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.13643 183.7
[M+Na]+ 379.11837 196.7
[M-H]- 355.12187 187.9
[M+NH4]+ 374.16297 197.9
[M+K]+ 395.09231 186.8
[M+H-H2O]+ 339.12641 170.9
[M+HCOO]- 401.12735 192.4
[M+CH3COO]- 415.14300 223.5
[M+Na-2H]- 377.10382 184.0
[M]+ 356.12860 180.1
[M]- 356.12970 180.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.