PubChemLite - Schembl9180829 (C21H17F3N4O3)

Structural Information

Molecular Formula

SMILES

CC1C2C(C2N)CN1C3=C(C=C4C(=O)C(=CN(C4=N3)C5=C(C=C(C=C5)F)F)C(=O)O)F

InChI

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

InChIKey

QCZRUKIVQRTIFC-UHFFFAOYSA-N

Compound name

7-(6-amino-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-1-(2,4-difluorophenyl)-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]+	431.13255	202.7
[M+Na]+	453.11449	216.4
[M-H]-	429.11799	206.6
[M+NH4]+	448.15909	207.2
[M+K]+	469.08843	205.8
[M+H-H2O]+	413.12253	191.8
[M+HCOO]-	475.12347	214.8
[M+CH3COO]-	489.13912	210.4
[M+Na-2H]-	451.09994	198.3
[M]+	430.12472	203.5
[M]-	430.12582	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.13255

202.7

[M+Na]+

453.11449

216.4

[M-H]-

429.11799

206.6

[M+NH4]+

448.15909

207.2

[M+K]+

469.08843

205.8

[M+H-H2O]+

413.12253

191.8

[M+HCOO]-

475.12347

214.8

[M+CH3COO]-

489.13912

210.4

[M+Na-2H]-

451.09994

198.3

[M]+

430.12472

203.5

[M]-

430.12582

203.5

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

Schembl9180829

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe