CID 15959191

Chembl212058

Structural Information

Molecular Formula
C16H18ClNO3
SMILES
CCCCC12CC1(C(=O)NC3=C2C=C(C=C3)Cl)C(=O)OC
InChI
InChI=1S/C16H18ClNO3/c1-3-4-7-15-9-16(15,14(20)21-2)13(19)18-12-6-5-10(17)8-11(12)15/h5-6,8H,3-4,7,9H2,1-2H3,(H,18,19)
InChIKey
PXTLSVDETVPDHE-UHFFFAOYSA-N
Compound name
methyl 7b-butyl-6-chloro-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

307.09753 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.10481 171.8
[M+Na]+ 330.08675 182.9
[M-H]- 306.09025 175.0
[M+NH4]+ 325.13135 186.9
[M+K]+ 346.06069 177.5
[M+H-H2O]+ 290.09479 167.1
[M+HCOO]- 352.09573 182.8
[M+CH3COO]- 366.11138 204.1
[M+Na-2H]- 328.07220 177.0
[M]+ 307.09698 178.6
[M]- 307.09808 178.6
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.