CID 3002926

Chembl186432

Structural Information

Molecular Formula
C20H20N4O3
SMILES
CN1C=C(C(=O)C2=C1C=C(C=C2)N3CCN(CC3)C4=CC=CC=N4)C(=O)O
InChI
InChI=1S/C20H20N4O3/c1-22-13-16(20(26)27)19(25)15-6-5-14(12-17(15)22)23-8-10-24(11-9-23)18-4-2-3-7-21-18/h2-7,12-13H,8-11H2,1H3,(H,26,27)
InChIKey
RBBXMNOQXBLOIV-UHFFFAOYSA-N
Compound name
1-methyl-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

364.15353 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.16081 189.4
[M+Na]+ 387.14275 196.7
[M-H]- 363.14625 193.0
[M+NH4]+ 382.18735 195.8
[M+K]+ 403.11669 189.9
[M+H-H2O]+ 347.15079 176.9
[M+HCOO]- 409.15173 200.9
[M+CH3COO]- 423.16738 196.9
[M+Na-2H]- 385.12820 191.4
[M]+ 364.15298 186.3
[M]- 364.15408 186.3
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

No patent data available for this compound.