CID 465926

Brn 4276829

Structural Information

Molecular Formula
C20H16F3N3O3
SMILES
C1CN(CC1N)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=C(C=C(C=C4)F)F)F
InChI
InChI=1S/C20H16F3N3O3/c21-10-1-2-16(14(22)5-10)26-9-13(20(28)29)19(27)12-6-15(23)18(7-17(12)26)25-4-3-11(24)8-25/h1-2,5-7,9,11H,3-4,8,24H2,(H,28,29)
InChIKey
PGAZCJOUPQNECH-UHFFFAOYSA-N
Compound name
7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

20
Patents

403.11438 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.12166 193.0
[M+Na]+ 426.10360 203.3
[M-H]- 402.10710 196.8
[M+NH4]+ 421.14820 203.0
[M+K]+ 442.07754 195.8
[M+H-H2O]+ 386.11164 181.1
[M+HCOO]- 448.11258 207.0
[M+CH3COO]- 462.12823 201.6
[M+Na-2H]- 424.08905 189.0
[M]+ 403.11383 188.4
[M]- 403.11493 188.4
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