CID 3103193

Gnf-pf-5113

Structural Information

Molecular Formula
C21H23Cl2NO3
SMILES
CCOC(=O)C1=C(NC2=C(C1C3=C(C=C(C=C3)Cl)Cl)C(=O)CC(C2)(C)C)C
InChI
InChI=1S/C21H23Cl2NO3/c1-5-27-20(26)17-11(2)24-15-9-21(3,4)10-16(25)19(15)18(17)13-7-6-12(22)8-14(13)23/h6-8,18,24H,5,9-10H2,1-4H3
InChIKey
OXIOBRVDDFZDDM-UHFFFAOYSA-N
Compound name
ethyl 4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

407.1055 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.11278 190.8
[M+Na]+ 430.09472 200.8
[M-H]- 406.09822 195.3
[M+NH4]+ 425.13932 204.9
[M+K]+ 446.06866 193.6
[M+H-H2O]+ 390.10276 184.6
[M+HCOO]- 452.10370 195.9
[M+CH3COO]- 466.11935 222.3
[M+Na-2H]- 428.08017 189.3
[M]+ 407.10495 194.4
[M]- 407.10605 194.4
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

patents stripe