CID 473535

Chembl45095

Structural Information

Molecular Formula
C16H15FN2O3
SMILES
C1CC1NC2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)F
InChI
InChI=1S/C16H15FN2O3/c17-12-5-10-14(6-13(12)18-8-1-2-8)19(9-3-4-9)7-11(15(10)20)16(21)22/h5-9,18H,1-4H2,(H,21,22)
InChIKey
FVHXMWWZMJBKEZ-UHFFFAOYSA-N
Compound name
1-cyclopropyl-7-(cyclopropylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

302.10666 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.11394 171.1
[M+Na]+ 325.09588 180.2
[M-H]- 301.09938 178.0
[M+NH4]+ 320.14048 174.7
[M+K]+ 341.06982 174.3
[M+H-H2O]+ 285.10392 163.8
[M+HCOO]- 347.10486 188.1
[M+CH3COO]- 361.12051 214.8
[M+Na-2H]- 323.08133 172.1
[M]+ 302.10611 174.4
[M]- 302.10721 174.4
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

No patent data available for this compound.