CID 461874

Pd126592

Structural Information

Molecular Formula
C20H18F2N4O3
SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)F)N4CCC(C4)N5C=CN=C5)F)C(=O)O
InChI
InChI=1S/C20H18F2N4O3/c21-15-7-13-17(26(11-1-2-11)9-14(19(13)27)20(28)29)16(22)18(15)24-5-3-12(8-24)25-6-4-23-10-25/h4,6-7,9-12H,1-3,5,8H2,(H,28,29)
InChIKey
PZBDLMNIPIXQQN-UHFFFAOYSA-N
Compound name
1-cyclopropyl-6,8-difluoro-7-(3-imidazol-1-ylpyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

400.1347 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.14198 194.4
[M+Na]+ 423.12392 206.7
[M-H]- 399.12742 200.9
[M+NH4]+ 418.16852 199.4
[M+K]+ 439.09786 197.3
[M+H-H2O]+ 383.13196 183.9
[M+HCOO]- 445.13290 209.0
[M+CH3COO]- 459.14855 203.0
[M+Na-2H]- 421.10937 189.6
[M]+ 400.13415 196.1
[M]- 400.13525 196.1
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

No patent data available for this compound.