CID 24212732

853328-44-6

Structural Information

Molecular Formula
C22H26ClNO4
SMILES
CCOC(=O)C1=C(NC2=C(C1C3=C(C(=CC=C3)OC)Cl)C(=O)CC(C2)(C)C)C
InChI
InChI=1S/C22H26ClNO4/c1-6-28-21(26)17-12(2)24-14-10-22(3,4)11-15(25)19(14)18(17)13-8-7-9-16(27-5)20(13)23/h7-9,18,24H,6,10-11H2,1-5H3
InChIKey
GNJVAXAQFSCQNE-UHFFFAOYSA-N
Compound name
ethyl 4-(2-chloro-3-methoxyphenyl)-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

403.15503 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.16231 193.6
[M+Na]+ 426.14425 202.6
[M-H]- 402.14775 198.6
[M+NH4]+ 421.18885 207.2
[M+K]+ 442.11819 196.9
[M+H-H2O]+ 386.15229 186.3
[M+HCOO]- 448.15323 203.4
[M+CH3COO]- 462.16888 223.5
[M+Na-2H]- 424.12970 192.4
[M]+ 403.15448 197.7
[M]- 403.15558 197.7
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.