CID 24212729

853328-38-8

Structural Information

Molecular Formula
C20H23ClN2O3
SMILES
CCOC(=O)C1=C(NC2=C(C1C3=C(C=NC=C3)Cl)C(=O)CC(C2)(C)C)C
InChI
InChI=1S/C20H23ClN2O3/c1-5-26-19(25)16-11(2)23-14-8-20(3,4)9-15(24)18(14)17(16)12-6-7-22-10-13(12)21/h6-7,10,17,23H,5,8-9H2,1-4H3
InChIKey
BZNSFPDNCWWZTI-UHFFFAOYSA-N
Compound name
ethyl 4-(3-chloropyridin-4-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.1397 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.14698 188.0
[M+Na]+ 397.12892 202.5
[M+NH4]+ 392.17352 196.1
[M+K]+ 413.10286 193.0
[M-H]- 373.13242 190.6
[M+Na-2H]- 395.11437 193.8
[M]+ 374.13915 191.2
[M]- 374.14025 191.2
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.