CID 5277006

Chembl561827

Structural Information

Molecular Formula
C21H19Cl2NO3
SMILES
CCCCN1C=C(C(=O)C2=C1C=CC(=C2)CC3=C(C(=CC=C3)Cl)Cl)C(=O)O
InChI
InChI=1S/C21H19Cl2NO3/c1-2-3-9-24-12-16(21(26)27)20(25)15-11-13(7-8-18(15)24)10-14-5-4-6-17(22)19(14)23/h4-8,11-12H,2-3,9-10H2,1H3,(H,26,27)
InChIKey
JQPWHLNLPBVDKY-UHFFFAOYSA-N
Compound name
1-butyl-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

25
Patents

403.0742 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.08148 190.2
[M+Na]+ 426.06342 201.1
[M-H]- 402.06692 194.9
[M+NH4]+ 421.10802 202.1
[M+K]+ 442.03736 192.9
[M+H-H2O]+ 386.07146 182.7
[M+HCOO]- 448.07240 199.3
[M+CH3COO]- 462.08805 221.1
[M+Na-2H]- 424.04887 190.7
[M]+ 403.07365 197.3
[M]- 403.07475 197.3
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

patents stripe