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

1
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

literature stripe

Patent stripe

patents stripe