CID 2848123

298231-14-8

Structural Information

Molecular Formula
C21H24ClNO3
SMILES
CCOC(=O)C1=C(NC2=C(C1C3=CC=CC=C3Cl)C(=O)CC(C2)(C)C)C
InChI
InChI=1S/C21H24ClNO3/c1-5-26-20(25)17-12(2)23-15-10-21(3,4)11-16(24)19(15)18(17)13-8-6-7-9-14(13)22/h6-9,18,23H,5,10-11H2,1-4H3
InChIKey
SWNZLJOGBMQQQS-UHFFFAOYSA-N
Compound name
ethyl 4-(2-chlorophenyl)-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

6
Patents

373.14447 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.15175 187.1
[M+Na]+ 396.13369 195.9
[M-H]- 372.13719 191.9
[M+NH4]+ 391.17829 201.8
[M+K]+ 412.10763 189.5
[M+H-H2O]+ 356.14173 179.9
[M+HCOO]- 418.14267 197.1
[M+CH3COO]- 432.15832 217.1
[M+Na-2H]- 394.11914 186.8
[M]+ 373.14392 188.9
[M]- 373.14502 188.9
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