CID 5276974

Chembl563162

Structural Information

Molecular Formula
C19H14Cl2N2O4
SMILES
C1=CC(=C(C(=C1)Cl)Cl)CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)O)CC(=O)N
InChI
InChI=1S/C19H14Cl2N2O4/c20-14-3-1-2-11(17(14)21)6-10-4-5-15-12(7-10)18(25)13(19(26)27)8-23(15)9-16(22)24/h1-5,7-8H,6,9H2,(H2,22,24)(H,26,27)
InChIKey
UDKLDLMPRXYJPF-UHFFFAOYSA-N
Compound name
1-(2-amino-2-oxoethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

23
Patents

404.03305 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.04033 187.0
[M+Na]+ 427.02227 197.6
[M-H]- 403.02577 191.8
[M+NH4]+ 422.06687 198.1
[M+K]+ 442.99621 190.6
[M+H-H2O]+ 387.03031 180.1
[M+HCOO]- 449.03125 196.7
[M+CH3COO]- 463.04690 222.5
[M+Na-2H]- 425.00772 187.2
[M]+ 404.03250 192.3
[M]- 404.03360 192.3
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