CID 15959222

Chembl209925

Structural Information

Molecular Formula
C17H22ClNO3
SMILES
CCCCC1(C(C(=O)NC2=C1C=C(C=C2)Cl)C(=O)OCC)C
InChI
InChI=1S/C17H22ClNO3/c1-4-6-9-17(3)12-10-11(18)7-8-13(12)19-15(20)14(17)16(21)22-5-2/h7-8,10,14H,4-6,9H2,1-3H3,(H,19,20)
InChIKey
JPQFZOAMUDSGJO-UHFFFAOYSA-N
Compound name
ethyl 4-butyl-6-chloro-4-methyl-2-oxo-1,3-dihydroquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

323.1288 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.13608 173.1
[M+Na]+ 346.11802 181.6
[M-H]- 322.12152 174.6
[M+NH4]+ 341.16262 189.9
[M+K]+ 362.09196 176.1
[M+H-H2O]+ 306.12606 167.5
[M+HCOO]- 368.12700 184.6
[M+CH3COO]- 382.14265 206.2
[M+Na-2H]- 344.10347 174.9
[M]+ 323.12825 176.6
[M]- 323.12935 176.6
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

No patent data available for this compound.