CID 2928673

8-(2,4-dichlorobenzoyl)oxy-3a,4,5,9b-tetrahydro-3h-cyclopenta[c]quinoline-4-carboxylic acid

Structural Information

Molecular Formula
C20H15Cl2NO4
SMILES
C1C=CC2C1C(NC3=C2C=C(C=C3)OC(=O)C4=C(C=C(C=C4)Cl)Cl)C(=O)O
InChI
InChI=1S/C20H15Cl2NO4/c21-10-4-6-14(16(22)8-10)20(26)27-11-5-7-17-15(9-11)12-2-1-3-13(12)18(23-17)19(24)25/h1-2,4-9,12-13,18,23H,3H2,(H,24,25)
InChIKey
PREIJVXDCSNASS-UHFFFAOYSA-N
Compound name
8-(2,4-dichlorobenzoyl)oxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

403.0378 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.04508 188.3
[M+Na]+ 426.02702 197.1
[M-H]- 402.03052 192.5
[M+NH4]+ 421.07162 201.7
[M+K]+ 442.00096 189.7
[M+H-H2O]+ 386.03506 182.3
[M+HCOO]- 448.03600 193.3
[M+CH3COO]- 462.05165 197.2
[M+Na-2H]- 424.01247 187.2
[M]+ 403.03725 190.8
[M]- 403.03835 190.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe