CID 15959192

Chembl213512

Structural Information

Molecular Formula
C18H20ClNO3
SMILES
CCCCC12CC1(C(=O)NC3=C2C=C(C=C3)Cl)C(=O)OCC=C
InChI
InChI=1S/C18H20ClNO3/c1-3-5-8-17-11-18(17,16(22)23-9-4-2)15(21)20-14-7-6-12(19)10-13(14)17/h4,6-7,10H,2-3,5,8-9,11H2,1H3,(H,20,21)
InChIKey
GDWBTGAQPZLOCD-UHFFFAOYSA-N
Compound name
prop-2-enyl 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

333.11316 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.120436 179.2
[M+Na]+ 356.102378 189.8
[M-H]- 332.105884 182.0
[M+NH4]+ 351.146983 193.3
[M+K]+ 372.076318 183.3
[M+H-H2O]+ 316.110420 174.2
[M+HCOO]- 378.111361 189.8
[M+CH3COO]- 392.127011 209.0
[M+Na-2H]- 354.087826 183.5
[M]+ 333.11261142 186.0
[M]- 333.11370858 186.0
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.