CID 5744078

90679-45-1

Structural Information

Molecular Formula
C16H12FN3O3
SMILES
CCN1C=C(C(=O)C2=CC(=C(N=C21)C3=CC=NC=C3)F)C(=O)O
InChI
InChI=1S/C16H12FN3O3/c1-2-20-8-11(16(22)23)14(21)10-7-12(17)13(19-15(10)20)9-3-5-18-6-4-9/h3-8H,2H2,1H3,(H,22,23)
InChIKey
YJSTUBCUUJBJGH-UHFFFAOYSA-N
Compound name
1-ethyl-6-fluoro-4-oxo-7-pyridin-4-yl-1,8-naphthyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

313.08627 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.09355 171.1
[M+Na]+ 336.07549 182.3
[M-H]- 312.07899 173.1
[M+NH4]+ 331.12009 182.1
[M+K]+ 352.04943 176.3
[M+H-H2O]+ 296.08353 160.4
[M+HCOO]- 358.08447 187.6
[M+CH3COO]- 372.10012 205.7
[M+Na-2H]- 334.06094 175.4
[M]+ 313.08572 172.4
[M]- 313.08682 172.4
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