PubChemLite - 2-[5-fluoro-1-(2-fluorobenzyl)-1h-pyrazolo[3,4-b]pyridin-3-yl]-5-[(e)-phenyldiazenyl]pyrimidine-4,6-diamine (C23H17F2N9)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)N=NC2=C(N=C(N=C2N)C3=NN(C4=C3C=C(C=N4)F)CC5=CC=CC=C5F)N

InChI

InChI=1S/C23H17F2N9/c24-14-10-16-18(33-34(23(16)28-11-14)12-13-6-4-5-9-17(13)25)22-29-20(26)19(21(27)30-22)32-31-15-7-2-1-3-8-15/h1-11H,12H2,(H4,26,27,29,30)

InChIKey

FGVPZKOMCCRZTI-UHFFFAOYSA-N

Compound name

2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-5-phenyldiazenylpyrimidine-4,6-diamine

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]+	458.16478	207.9
[M+Na]+	480.14672	219.5
[M-H]-	456.15022	216.4
[M+NH4]+	475.19132	212.2
[M+K]+	496.12066	209.3
[M+H-H2O]+	440.15476	192.1
[M+HCOO]-	502.15570	230.1
[M+CH3COO]-	516.17135	216.2
[M+Na-2H]-	478.13217	213.0
[M]+	457.15695	207.9
[M]-	457.15805	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.16478

207.9

[M+Na]+

480.14672

219.5

[M-H]-

456.15022

216.4

[M+NH4]+

475.19132

212.2

[M+K]+

496.12066

209.3

[M+H-H2O]+

440.15476

192.1

[M+HCOO]-

502.15570

230.1

[M+CH3COO]-

516.17135

216.2

[M+Na-2H]-

478.13217

213.0

[M]+

457.15695

207.9

[M]-

457.15805

207.9

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

2-[5-fluoro-1-(2-fluorobenzyl)-1h-pyrazolo[3,4-b]pyridin-3-yl]-5-[(e)-phenyldiazenyl]pyrimidine-4,6-diamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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