CID 15959196

Chembl213028

Structural Information

Molecular Formula
C22H19ClN2O3
SMILES
CCCCC12CC1(C(=O)NC3=C2C=C(C=C3)Cl)C(=O)OC4=CC=C(C=C4)C#N
InChI
InChI=1S/C22H19ClN2O3/c1-2-3-10-21-13-22(21,19(26)25-18-9-6-15(23)11-17(18)21)20(27)28-16-7-4-14(12-24)5-8-16/h4-9,11H,2-3,10,13H2,1H3,(H,25,26)
InChIKey
XWXYKZSNLQKZHF-UHFFFAOYSA-N
Compound name
(4-cyanophenyl) 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

394.10843 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.11571 192.5
[M+Na]+ 417.09765 210.3
[M-H]- 393.10115 198.9
[M+NH4]+ 412.14225 204.5
[M+K]+ 433.07159 196.9
[M+H-H2O]+ 377.10569 182.8
[M+HCOO]- 439.10663 202.7
[M+CH3COO]- 453.12228 202.1
[M+Na-2H]- 415.08310 197.5
[M]+ 394.10788 195.4
[M]- 394.10898 195.4
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.