CID 15959190

Chembl379301

Structural Information

Molecular Formula
C18H22ClNO3
SMILES
CCCCC12CCC1(C(=O)NC3=C2C=C(C=C3)Cl)C(=O)OCC
InChI
InChI=1S/C18H22ClNO3/c1-3-5-8-17-9-10-18(17,16(22)23-4-2)15(21)20-14-7-6-12(19)11-13(14)17/h6-7,11H,3-5,8-10H2,1-2H3,(H,20,21)
InChIKey
ADJOEVXWMGPLRU-UHFFFAOYSA-N
Compound name
ethyl 8b-butyl-7-chloro-3-oxo-2,4-dihydro-1H-cyclobuta[c]quinoline-2a-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

335.1288 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.13608 176.1
[M+Na]+ 358.11802 183.7
[M-H]- 334.12152 178.1
[M+NH4]+ 353.16262 188.6
[M+K]+ 374.09196 180.7
[M+H-H2O]+ 318.12606 166.2
[M+HCOO]- 380.12700 185.5
[M+CH3COO]- 394.14265 210.0
[M+Na-2H]- 356.10347 180.1
[M]+ 335.12825 188.2
[M]- 335.12935 188.2
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.