PubChemLite - Chembl457901 (C21H13BrClFN4O2)

Structural Information

Molecular Formula

SMILES

CN1C=CC2=C(NN=C2C1=O)CC3=C(C(=C(C=C3)Br)OC4=CC(=CC(=C4)C#N)Cl)F

InChI

InChI=1S/C21H13BrClFN4O2/c1-28-5-4-15-17(26-27-19(15)21(28)29)8-12-2-3-16(22)20(18(12)24)30-14-7-11(10-25)6-13(23)9-14/h2-7,9H,8H2,1H3,(H,26,27)

InChIKey

ZPBMUWYVRPVKAM-UHFFFAOYSA-N

Compound name

3-[6-bromo-2-fluoro-3-[(6-methyl-7-oxo-2H-pyrazolo[3,4-c]pyridin-3-yl)methyl]phenoxy]-5-chlorobenzonitrile

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]+	486.99672	201.8
[M+Na]+	508.97866	219.1
[M-H]-	484.98216	205.8
[M+NH4]+	504.02326	211.1
[M+K]+	524.95260	201.5
[M+H-H2O]+	468.98670	190.8
[M+HCOO]-	530.98764	212.8
[M+CH3COO]-	545.00329	211.0
[M+Na-2H]-	506.96411	202.1
[M]+	485.98889	217.5
[M]-	485.98999	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.99672

201.8

[M+Na]+

508.97866

219.1

[M-H]-

484.98216

205.8

[M+NH4]+

504.02326

211.1

[M+K]+

524.95260

201.5

[M+H-H2O]+

468.98670

190.8

[M+HCOO]-

530.98764

212.8

[M+CH3COO]-

545.00329

211.0

[M+Na-2H]-

506.96411

202.1

[M]+

485.98889

217.5

[M]-

485.98999

217.5

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

Chembl457901

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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