CID 465470

105859-17-4

Structural Information

Molecular Formula
C20H15F4N3O3
SMILES
C1CN(CCN1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4=C(C=C(C=C4)F)F)F
InChI
InChI=1S/C20H15F4N3O3/c21-10-1-2-15(13(22)7-10)27-9-12(20(29)30)19(28)11-8-14(23)18(16(24)17(11)27)26-5-3-25-4-6-26/h1-2,7-9,25H,3-6H2,(H,29,30)
InChIKey
SOOLNUOIXZEEPO-UHFFFAOYSA-N
Compound name
1-(2,4-difluorophenyl)-6,8-difluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

3
Patents

421.10495 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.11223 199.8
[M+Na]+ 444.09417 209.7
[M-H]- 420.09767 199.1
[M+NH4]+ 439.13877 205.2
[M+K]+ 460.06811 200.7
[M+H-H2O]+ 404.10221 185.1
[M+HCOO]- 466.10315 206.8
[M+CH3COO]- 480.11880 206.0
[M+Na-2H]- 442.07962 196.6
[M]+ 421.10440 191.9
[M]- 421.10550 191.9
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