PubChemLite - Schembl6263817 (C24H18ClN7O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)N2C3=NC=NC(=C3C=N2)NC(=O)NC4=CC=C(C=C4)OCC5=CC=CC=N5)Cl

InChI

InChI=1S/C24H18ClN7O2/c25-20-6-1-2-7-21(20)32-23-19(13-29-32)22(27-15-28-23)31-24(33)30-16-8-10-18(11-9-16)34-14-17-5-3-4-12-26-17/h1-13,15H,14H2,(H2,27,28,30,31,33)

InChIKey

MAAKAYNRDWYZBX-UHFFFAOYSA-N

Compound name

1-[1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]urea

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]+	472.12834	206.3
[M+Na]+	494.11028	214.9
[M-H]-	470.11378	214.0
[M+NH4]+	489.15488	209.4
[M+K]+	510.08422	205.9
[M+H-H2O]+	454.11832	191.9
[M+HCOO]-	516.11926	221.1
[M+CH3COO]-	530.13491	213.6
[M+Na-2H]-	492.09573	212.4
[M]+	471.12051	210.4
[M]-	471.12161	210.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.12834

206.3

[M+Na]+

494.11028

214.9

[M-H]-

470.11378

214.0

[M+NH4]+

489.15488

209.4

[M+K]+

510.08422

205.9

[M+H-H2O]+

454.11832

191.9

[M+HCOO]-

516.11926

221.1

[M+CH3COO]-

530.13491

213.6

[M+Na-2H]-

492.09573

212.4

[M]+

471.12051

210.4

[M]-

471.12161

210.4

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

Schembl6263817

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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