CID 483616

105859-20-9

Structural Information

Molecular Formula
C20H15F4N3O3
SMILES
C1CN(CC1N)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/c21-9-1-2-15(13(22)5-9)27-8-12(20(29)30)19(28)11-6-14(23)18(16(24)17(11)27)26-4-3-10(25)7-26/h1-2,5-6,8,10H,3-4,7,25H2,(H,29,30)
InChIKey
WYXWLEVRUGICEJ-UHFFFAOYSA-N
Compound name
7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

421.10495 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.11223 196.8
[M+Na]+ 444.09417 208.0
[M-H]- 420.09767 199.6
[M+NH4]+ 439.13877 206.3
[M+K]+ 460.06811 200.1
[M+H-H2O]+ 404.10221 184.2
[M+HCOO]- 466.10315 209.6
[M+CH3COO]- 480.11880 229.4
[M+Na-2H]- 442.07962 191.4
[M]+ 421.10440 191.5
[M]- 421.10550 191.5
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