PubChemLite - Chembl148971 (C21H17F3N4O3)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=O)C(=CN(C2=NC(=C1F)N3CC4CC3CN4)C5=C(C=C(C=C5)F)F)C(=O)O

InChI

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

InChIKey

WTPPNSARDCVKJY-UHFFFAOYSA-N

Compound name

7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-(2,4-difluorophenyl)-6-fluoro-5-methyl-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	212.6
[M-H]-	429.11799	202.1
[M+NH4]+	448.15909	211.1
[M+K]+	469.08843	204.0
[M+H-H2O]+	413.12253	190.3
[M+HCOO]-	475.12347	209.4
[M+CH3COO]-	489.13912	208.8
[M+Na-2H]-	451.09994	195.6
[M]+	430.12472	198.9
[M]-	430.12582	198.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.13255

201.5

[M+Na]+

453.11449

212.6

[M-H]-

429.11799

202.1

[M+NH4]+

448.15909

211.1

[M+K]+

469.08843

204.0

[M+H-H2O]+

413.12253

190.3

[M+HCOO]-

475.12347

209.4

[M+CH3COO]-

489.13912

208.8

[M+Na-2H]-

451.09994

195.6

[M]+

430.12472

198.9

[M]-

430.12582

198.9

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

Chembl148971

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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