CID 15959220

Chembl211892

Structural Information

Molecular Formula
C18H22ClNO2
SMILES
CCCCC12CC1(C(=O)NC3=C2C=C(C=C3)Cl)C(=O)CCC
InChI
InChI=1S/C18H22ClNO2/c1-3-5-9-17-11-18(17,15(21)6-4-2)16(22)20-14-8-7-12(19)10-13(14)17/h7-8,10H,3-6,9,11H2,1-2H3,(H,20,22)
InChIKey
AINMYXPZWSZALQ-UHFFFAOYSA-N
Compound name
1a-butanoyl-7b-butyl-6-chloro-1,3-dihydrocyclopropa[c]quinolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

319.1339 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.14118 176.4
[M+Na]+ 342.12312 186.7
[M-H]- 318.12662 179.2
[M+NH4]+ 337.16772 191.1
[M+K]+ 358.09706 180.4
[M+H-H2O]+ 302.13116 171.3
[M+HCOO]- 364.13210 186.7
[M+CH3COO]- 378.14775 208.4
[M+Na-2H]- 340.10857 180.5
[M]+ 319.13335 182.4
[M]- 319.13445 182.4
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.