CID 113523

99726-76-8

Structural Information

Molecular Formula
C16H17F2N3O3
SMILES
CCN1C=C(C(=O)C2=CC(=C(C(=C21)F)N3CCNCC3)F)C(=O)O
InChI
InChI=1S/C16H17F2N3O3/c1-2-20-8-10(16(23)24)15(22)9-7-11(17)14(12(18)13(9)20)21-5-3-19-4-6-21/h7-8,19H,2-6H2,1H3,(H,23,24)
InChIKey
YHRXPOLYCUTZAM-UHFFFAOYSA-N
Compound name
1-ethyl-6,8-difluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

48
Patents

337.1238 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.13108 178.7
[M+Na]+ 360.11302 187.4
[M-H]- 336.11652 177.1
[M+NH4]+ 355.15762 188.0
[M+K]+ 376.08696 180.7
[M+H-H2O]+ 320.12106 167.6
[M+HCOO]- 382.12200 188.3
[M+CH3COO]- 396.13765 208.6
[M+Na-2H]- 358.09847 178.1
[M]+ 337.12325 173.3
[M]- 337.12435 173.3
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