CID 479817

Chembl104091

Structural Information

Molecular Formula
C17H18FN3O3
SMILES
C1CC1C2=C3C=C(C(=CN3C(=O)C(=C2)C(=O)O)F)N4CCNCC4
InChI
InChI=1S/C17H18FN3O3/c18-13-9-21-14(8-15(13)20-5-3-19-4-6-20)11(10-1-2-10)7-12(16(21)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
InChIKey
JXBFYSXNHADFGC-UHFFFAOYSA-N
Compound name
1-cyclopropyl-7-fluoro-4-oxo-8-piperazin-1-ylquinolizine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

331.1332 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.14048 182.5
[M+Na]+ 354.12242 191.6
[M-H]- 330.12592 185.3
[M+NH4]+ 349.16702 187.1
[M+K]+ 370.09636 183.6
[M+H-H2O]+ 314.13046 172.1
[M+HCOO]- 376.13140 193.7
[M+CH3COO]- 390.14705 190.1
[M+Na-2H]- 352.10787 182.6
[M]+ 331.13265 179.3
[M]- 331.13375 179.3
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

No patent data available for this compound.