CID 479547

8-(3-amino-azetidin-1-yl)-1-cyclopropyl-7-fluoro-4-oxo-4h-quinolizine-3-carboxylic acid

Structural Information

Molecular Formula
C16H16FN3O3
SMILES
C1CC1C2=C3C=C(C(=CN3C(=O)C(=C2)C(=O)O)F)N4CC(C4)N
InChI
InChI=1S/C16H16FN3O3/c17-12-7-20-13(4-14(12)19-5-9(18)6-19)10(8-1-2-8)3-11(15(20)21)16(22)23/h3-4,7-9H,1-2,5-6,18H2,(H,22,23)
InChIKey
XEOONMVVSZWKDF-UHFFFAOYSA-N
Compound name
8-(3-aminoazetidin-1-yl)-1-cyclopropyl-7-fluoro-4-oxoquinolizine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

317.11758 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.12486 175.2
[M+Na]+ 340.10680 184.6
[M-H]- 316.11030 180.7
[M+NH4]+ 335.15140 176.5
[M+K]+ 356.08074 181.0
[M+H-H2O]+ 300.11484 160.5
[M+HCOO]- 362.11578 190.7
[M+CH3COO]- 376.13143 214.2
[M+Na-2H]- 338.09225 175.0
[M]+ 317.11703 183.6
[M]- 317.11813 183.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.