CID 461891

Chembl435838

Structural Information

Molecular Formula
C19H19F2N3O3
SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)F)N4CCN5CCC4C5)F)C(=O)O
InChI
InChI=1S/C19H19F2N3O3/c20-14-7-12-16(24(10-1-2-10)9-13(18(12)25)19(26)27)15(21)17(14)23-6-5-22-4-3-11(23)8-22/h7,9-11H,1-6,8H2,(H,26,27)
InChIKey
ZWLNNJUVRYMXIQ-UHFFFAOYSA-N
Compound name
1-cyclopropyl-7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

22
Patents

375.13943 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.14671 191.9
[M+Na]+ 398.12865 202.5
[M-H]- 374.13215 194.5
[M+NH4]+ 393.17325 198.9
[M+K]+ 414.10259 193.6
[M+H-H2O]+ 358.13669 181.5
[M+HCOO]- 420.13763 200.9
[M+CH3COO]- 434.15328 199.4
[M+Na-2H]- 396.11410 189.1
[M]+ 375.13888 190.8
[M]- 375.13998 190.8
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