CID 15959221

Chembl379559

Structural Information

Molecular Formula
C16H18ClNO3
SMILES
CCCCC1=C(C(=O)NC2=C1C=C(C=C2)Cl)C(=O)OCC
InChI
InChI=1S/C16H18ClNO3/c1-3-5-6-11-12-9-10(17)7-8-13(12)18-15(19)14(11)16(20)21-4-2/h7-9H,3-6H2,1-2H3,(H,18,19)
InChIKey
CDADDBCVJOELAL-UHFFFAOYSA-N
Compound name
ethyl 4-butyl-6-chloro-2-oxo-1H-quinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

307.09753 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.10481 167.8
[M+Na]+ 330.08675 177.8
[M-H]- 306.09025 169.9
[M+NH4]+ 325.13135 183.4
[M+K]+ 346.06069 171.8
[M+H-H2O]+ 290.09479 161.5
[M+HCOO]- 352.09573 182.5
[M+CH3COO]- 366.11138 203.1
[M+Na-2H]- 328.07220 170.7
[M]+ 307.09698 173.6
[M]- 307.09808 173.6
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.