CID 3012843

Chembl188892

Structural Information

Molecular Formula
C19H20N6O3
SMILES
CN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C4=NC=CN=C4)N)C(=O)O
InChI
InChI=1S/C19H20N6O3/c1-23-11-13(19(27)28)18(26)12-8-14(20)16(9-15(12)23)24-4-6-25(7-5-24)17-10-21-2-3-22-17/h2-3,8-11H,4-7,20H2,1H3,(H,27,28)
InChIKey
LXAZXLQJUFDDSX-UHFFFAOYSA-N
Compound name
6-amino-1-methyl-4-oxo-7-(4-pyrazin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

380.1597 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.16698 194.9
[M+Na]+ 403.14892 202.8
[M-H]- 379.15242 197.4
[M+NH4]+ 398.19352 199.1
[M+K]+ 419.12286 195.6
[M+H-H2O]+ 363.15696 182.3
[M+HCOO]- 425.15790 205.8
[M+CH3COO]- 439.17355 201.6
[M+Na-2H]- 401.13437 196.7
[M]+ 380.15915 191.1
[M]- 380.16025 191.1
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.