CID 479809

8-fluoro-9-(4-methyl-piperazin-1-yl)-6-oxo-2,3,3a,9b-tetrahydro-6h-1-oxa-6a-aza-phenalene-5-carboxylic acid

Structural Information

Molecular Formula
C17H20FN3O4
SMILES
CN1CCN(CC1)C2=C3C4C(CCO3)C=C(C(=O)N4C=C2F)C(=O)O
InChI
InChI=1S/C17H20FN3O4/c1-19-3-5-20(6-4-19)14-12(18)9-21-13-10(2-7-25-15(13)14)8-11(16(21)22)17(23)24/h8-10,13H,2-7H2,1H3,(H,23,24)
InChIKey
FDXJDCLZPDUOQK-UHFFFAOYSA-N
Compound name
3-fluoro-4-(4-methylpiperazin-1-yl)-12-oxo-6-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,4,10-triene-11-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

349.1438 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.15108 184.2
[M+Na]+ 372.13302 189.9
[M-H]- 348.13652 184.6
[M+NH4]+ 367.17762 193.0
[M+K]+ 388.10696 186.2
[M+H-H2O]+ 332.14106 172.9
[M+HCOO]- 394.14200 189.1
[M+CH3COO]- 408.15765 191.1
[M+Na-2H]- 370.11847 184.0
[M]+ 349.14325 178.9
[M]- 349.14435 178.9
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.