CID 45051401

853333-06-9

Structural Information

Molecular Formula
C20H22Cl2N2O3
SMILES
CCOC(=O)C1=C(NC2=C(C1C3=C(N=C(C=C3)Cl)Cl)C(=O)CC(C2)(C)C)C
InChI
InChI=1S/C20H22Cl2N2O3/c1-5-27-19(26)15-10(2)23-12-8-20(3,4)9-13(25)17(12)16(15)11-6-7-14(21)24-18(11)22/h6-7,16,23H,5,8-9H2,1-4H3
InChIKey
PLLRQEYXPKZYGZ-UHFFFAOYSA-N
Compound name
ethyl 4-(2,6-dichloropyridin-3-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

408.10074 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.10802 190.7
[M+Na]+ 431.08996 201.0
[M-H]- 407.09346 193.9
[M+NH4]+ 426.13456 203.3
[M+K]+ 447.06390 193.9
[M+H-H2O]+ 391.09800 183.5
[M+HCOO]- 453.09894 194.8
[M+CH3COO]- 467.11459 222.1
[M+Na-2H]- 429.07541 189.7
[M]+ 408.10019 194.3
[M]- 408.10129 194.3
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.