PubChemLite - 4-[4-(5-chloro-2-methoxybenzyl)piperazin-1-yl]-1-(4-methylbenzyl)-1h-pyrazolo[3,4-d]pyrimidine (C25H27ClN6O)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)CN2C3=C(C=N2)C(=NC=N3)N4CCN(CC4)CC5=C(C=CC(=C5)Cl)OC

InChI

InChI=1S/C25H27ClN6O/c1-18-3-5-19(6-4-18)15-32-25-22(14-29-32)24(27-17-28-25)31-11-9-30(10-12-31)16-20-13-21(26)7-8-23(20)33-2/h3-8,13-14,17H,9-12,15-16H2,1-2H3

InChIKey

LDTRTTUWCVCWPU-UHFFFAOYSA-N

Compound name

4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine

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]+	463.20076	216.0
[M+Na]+	485.18270	224.9
[M-H]-	461.18620	221.1
[M+NH4]+	480.22730	219.0
[M+K]+	501.15664	214.8
[M+H-H2O]+	445.19074	200.2
[M+HCOO]-	507.19168	223.1
[M+CH3COO]-	521.20733	222.0
[M+Na-2H]-	483.16815	214.8
[M]+	462.19293	218.1
[M]-	462.19403	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.20076

216.0

[M+Na]+

485.18270

224.9

[M-H]-

461.18620

221.1

[M+NH4]+

480.22730

219.0

[M+K]+

501.15664

214.8

[M+H-H2O]+

445.19074

200.2

[M+HCOO]-

507.19168

223.1

[M+CH3COO]-

521.20733

222.0

[M+Na-2H]-

483.16815

214.8

[M]+

462.19293

218.1

[M]-

462.19403

218.1

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

4-[4-(5-chloro-2-methoxybenzyl)piperazin-1-yl]-1-(4-methylbenzyl)-1h-pyrazolo[3,4-d]pyrimidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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