CID 481125

Chembl332503

Structural Information

Molecular Formula
C19H18ClN5O3
SMILES
C1CN(CCN1C2=CC=CC=N2)N3C=C(C(=O)C4=CC(=C(C=C43)Cl)N)C(=O)O
InChI
InChI=1S/C19H18ClN5O3/c20-14-10-16-12(9-15(14)21)18(26)13(19(27)28)11-25(16)24-7-5-23(6-8-24)17-3-1-2-4-22-17/h1-4,9-11H,5-8,21H2,(H,27,28)
InChIKey
ZZACXSMEKMVBNT-UHFFFAOYSA-N
Compound name
6-amino-7-chloro-4-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

399.1098 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.11708 193.8
[M+Na]+ 422.09902 202.3
[M-H]- 398.10252 197.3
[M+NH4]+ 417.14362 199.5
[M+K]+ 438.07296 194.6
[M+H-H2O]+ 382.10706 182.1
[M+HCOO]- 444.10800 201.6
[M+CH3COO]- 458.12365 201.1
[M+Na-2H]- 420.08447 195.2
[M]+ 399.10925 191.9
[M]- 399.11035 191.9
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.