CID 465452

Pd 121054

Structural Information

Molecular Formula
C17H19FN4O3
SMILES
CCN1C=C(C(=O)C2=CC(=C(N=C21)N3CCN4CCC3C4)F)C(=O)O
InChI
InChI=1S/C17H19FN4O3/c1-2-21-9-12(17(24)25)14(23)11-7-13(18)16(19-15(11)21)22-6-5-20-4-3-10(22)8-20/h7,9-10H,2-6,8H2,1H3,(H,24,25)
InChIKey
ISAQBIWYAQHPKI-UHFFFAOYSA-N
Compound name
7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

346.1441 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.15138 182.6
[M+Na]+ 369.13332 191.5
[M-H]- 345.13682 181.9
[M+NH4]+ 364.17792 194.2
[M+K]+ 385.10726 185.4
[M+H-H2O]+ 329.14136 172.2
[M+HCOO]- 391.14230 191.9
[M+CH3COO]- 405.15795 190.8
[M+Na-2H]- 367.11877 182.3
[M]+ 346.14355 181.0
[M]- 346.14465 181.0
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