PubChemLite - Schembl12673592 (C21H17F3N4O3)

Structural Information

Molecular Formula

SMILES

CNC1C2C1CN(C2)C3=C(C=C4C(=O)C(=CN(C4=N3)C5=C(C=C(C=C5)F)F)C(=O)O)F

InChI

InChI=1S/C21H17F3N4O3/c1-25-17-11-6-27(7-12(11)17)20-15(24)5-10-18(29)13(21(30)31)8-28(19(10)26-20)16-3-2-9(22)4-14(16)23/h2-5,8,11-12,17,25H,6-7H2,1H3,(H,30,31)

InChIKey

OYACOJFQASNDPO-UHFFFAOYSA-N

Compound name

1-(2,4-difluorophenyl)-6-fluoro-7-[6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-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]+	431.13255	201.5
[M+Na]+	453.11449	214.4
[M-H]-	429.11799	205.5
[M+NH4]+	448.15909	206.0
[M+K]+	469.08843	204.1
[M+H-H2O]+	413.12253	190.2
[M+HCOO]-	475.12347	214.3
[M+CH3COO]-	489.13912	209.2
[M+Na-2H]-	451.09994	198.7
[M]+	430.12472	202.7
[M]-	430.12582	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.13255

201.5

[M+Na]+

453.11449

214.4

[M-H]-

429.11799

205.5

[M+NH4]+

448.15909

206.0

[M+K]+

469.08843

204.1

[M+H-H2O]+

413.12253

190.2

[M+HCOO]-

475.12347

214.3

[M+CH3COO]-

489.13912

209.2

[M+Na-2H]-

451.09994

198.7

[M]+

430.12472

202.7

[M]-

430.12582

202.7

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

Schembl12673592

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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