CID 479548

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

Structural Information

Molecular Formula
C17H18FN3O3
SMILES
C1CC1C2=C3C=C(C(=CN3C(=O)C(=C2)C(=O)O)F)N4CC(C4)CN
InChI
InChI=1S/C17H18FN3O3/c18-13-8-21-14(4-15(13)20-6-9(5-19)7-20)11(10-1-2-10)3-12(16(21)22)17(23)24/h3-4,8-10H,1-2,5-7,19H2,(H,23,24)
InChIKey
AEEOPMQFKULISQ-UHFFFAOYSA-N
Compound name
8-[3-(aminomethyl)azetidin-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

331.1332 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.14048 179.4
[M+Na]+ 354.12242 188.3
[M-H]- 330.12592 184.7
[M+NH4]+ 349.16702 180.1
[M+K]+ 370.09636 184.6
[M+H-H2O]+ 314.13046 164.5
[M+HCOO]- 376.13140 194.5
[M+CH3COO]- 390.14705 216.9
[M+Na-2H]- 352.10787 178.7
[M]+ 331.13265 188.1
[M]- 331.13375 188.1
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.