CID 486109

8-(3-aminoazetidin-1-yl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-quinolizine-3-carboxylic acid

Structural Information

Molecular Formula
C17H18FN3O3
SMILES
CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4CC(C4)N
InChI
InChI=1S/C17H18FN3O3/c1-8-14-11(9-2-3-9)4-12(17(23)24)16(22)21(14)7-13(18)15(8)20-5-10(19)6-20/h4,7,9-10H,2-3,5-6,19H2,1H3,(H,23,24)
InChIKey
FSIGLVFIBQYNEC-UHFFFAOYSA-N
Compound name
8-(3-aminoazetidin-1-yl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

331.1332 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.14048 180.6
[M+Na]+ 354.12242 190.3
[M-H]- 330.12592 186.2
[M+NH4]+ 349.16702 181.6
[M+K]+ 370.09636 186.5
[M+H-H2O]+ 314.13046 165.9
[M+HCOO]- 376.13140 195.6
[M+CH3COO]- 390.14705 218.2
[M+Na-2H]- 352.10787 179.1
[M]+ 331.13265 189.7
[M]- 331.13375 189.7
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