PubChemLite - 1,8-naphthyridine-3-carboxylic acid, 7-(2,5-diazabicyclo[2.2.1]hept-2-yl)-6-fluoro-1-[2-fluoro-1,1-bis(fluoromethyl)ethyl]-1,4-dihydro-4-oxo- (C18H18F4N4O3)

Structural Information

Molecular Formula

SMILES

C1C2CNC1CN2C3=C(C=C4C(=O)C(=CN(C4=N3)C(CF)(CF)CF)C(=O)O)F

InChI

InChI=1S/C18H18F4N4O3/c19-6-18(7-20,8-21)26-5-12(17(28)29)14(27)11-2-13(22)16(24-15(11)26)25-4-9-1-10(25)3-23-9/h2,5,9-10,23H,1,3-4,6-8H2,(H,28,29)

InChIKey

SDHGETXAANSPBJ-UHFFFAOYSA-N

Compound name

7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	415.13878	195.7
[M+Na]+	437.12072	204.8
[M-H]-	413.12422	190.9
[M+NH4]+	432.16532	205.8
[M+K]+	453.09466	197.6
[M+H-H2O]+	397.12876	185.0
[M+HCOO]-	459.12970	200.9
[M+CH3COO]-	473.14535	221.6
[M+Na-2H]-	435.10617	192.4
[M]+	414.13095	191.6
[M]-	414.13205	191.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.13878

195.7

[M+Na]+

437.12072

204.8

[M-H]-

413.12422

190.9

[M+NH4]+

432.16532

205.8

[M+K]+

453.09466

197.6

[M+H-H2O]+

397.12876

185.0

[M+HCOO]-

459.12970

200.9

[M+CH3COO]-

473.14535

221.6

[M+Na-2H]-

435.10617

192.4

[M]+

414.13095

191.6

[M]-

414.13205

191.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1,8-naphthyridine-3-carboxylic acid, 7-(2,5-diazabicyclo[2.2.1]hept-2-yl)-6-fluoro-1-[2-fluoro-1,1-bis(fluoromethyl)ethyl]-1,4-dihydro-4-oxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe