CID 461884

Pd 113721

Structural Information

Molecular Formula
C16H19FN4O3
SMILES
CCN1C=C(C(=O)C2=CC(=C(N=C21)N3CCC(C3)CN)F)C(=O)O
InChI
InChI=1S/C16H19FN4O3/c1-2-20-8-11(16(23)24)13(22)10-5-12(17)15(19-14(10)20)21-4-3-9(6-18)7-21/h5,8-9H,2-4,6-7,18H2,1H3,(H,23,24)
InChIKey
VHLLMPCLAADZQM-UHFFFAOYSA-N
Compound name
7-[3-(aminomethyl)pyrrolidin-1-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

18
Patents

334.1441 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.15138 178.1
[M+Na]+ 357.13332 187.1
[M-H]- 333.13682 179.4
[M+NH4]+ 352.17792 189.8
[M+K]+ 373.10726 181.5
[M+H-H2O]+ 317.14136 168.4
[M+HCOO]- 379.14230 193.1
[M+CH3COO]- 393.15795 212.2
[M+Na-2H]- 355.11877 176.5
[M]+ 334.14355 176.3
[M]- 334.14465 176.3
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

patents stripe