CID 5276981

Schembl1042859

Structural Information

Molecular Formula
C20H15Cl2NO4
SMILES
CC(=O)CN1C=C(C(=O)C2=C1C=CC(=C2)CC3=C(C(=CC=C3)Cl)Cl)C(=O)O
InChI
InChI=1S/C20H15Cl2NO4/c1-11(24)9-23-10-15(20(26)27)19(25)14-8-12(5-6-17(14)23)7-13-3-2-4-16(21)18(13)22/h2-6,8,10H,7,9H2,1H3,(H,26,27)
InChIKey
JLCFHUFPRGMWQI-UHFFFAOYSA-N
Compound name
6-[(2,3-dichlorophenyl)methyl]-4-oxo-1-(2-oxopropyl)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

403.0378 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.04508 185.6
[M+Na]+ 426.02702 196.7
[M-H]- 402.03052 190.8
[M+NH4]+ 421.07162 197.3
[M+K]+ 442.00096 189.6
[M+H-H2O]+ 386.03506 178.6
[M+HCOO]- 448.03600 194.6
[M+CH3COO]- 462.05165 220.6
[M+Na-2H]- 424.01247 185.9
[M]+ 403.03725 192.7
[M]- 403.03835 192.7
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