CID 3002927

Chembl186387

Structural Information

Molecular Formula
C22H23N3O4
SMILES
CN1C=C(C(=O)C2=C1C=C(C=C2)N3CCN(CC3)C4=CC=CC=C4OC)C(=O)O
InChI
InChI=1S/C22H23N3O4/c1-23-14-17(22(27)28)21(26)16-8-7-15(13-19(16)23)24-9-11-25(12-10-24)18-5-3-4-6-20(18)29-2/h3-8,13-14H,9-12H2,1-2H3,(H,27,28)
InChIKey
CLBGWXFDJITOAE-UHFFFAOYSA-N
Compound name
7-[4-(2-methoxyphenyl)piperazin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

393.16885 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.17613 196.1
[M+Na]+ 416.15807 203.1
[M-H]- 392.16157 201.1
[M+NH4]+ 411.20267 202.9
[M+K]+ 432.13201 197.3
[M+H-H2O]+ 376.16611 184.0
[M+HCOO]- 438.16705 208.4
[M+CH3COO]- 452.18270 203.8
[M+Na-2H]- 414.14352 196.5
[M]+ 393.16830 195.1
[M]- 393.16940 195.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.