CID 465563

Pd162280

Structural Information

Molecular Formula
C20H23ClFN3O3
SMILES
CC(C)N1CCN(CC1)C2=C(C=C3C(=C2Cl)N(C=C(C3=O)C(=O)O)C4CC4)F
InChI
InChI=1S/C20H23ClFN3O3/c1-11(2)23-5-7-24(8-6-23)18-15(22)9-13-17(16(18)21)25(12-3-4-12)10-14(19(13)26)20(27)28/h9-12H,3-8H2,1-2H3,(H,27,28)
InChIKey
DLNPUAYZCMIBLE-UHFFFAOYSA-N
Compound name
8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-(4-propan-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

407.1412 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.14848 197.6
[M+Na]+ 430.13042 207.4
[M-H]- 406.13392 201.5
[M+NH4]+ 425.17502 201.1
[M+K]+ 446.10436 199.0
[M+H-H2O]+ 390.13846 187.4
[M+HCOO]- 452.13940 203.7
[M+CH3COO]- 466.15505 225.7
[M+Na-2H]- 428.11587 193.9
[M]+ 407.14065 199.4
[M]- 407.14175 199.4
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