PubChemLite - 612523-95-2 (C24H24Cl2N6O)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)Cl)CN2CCN(CC2)C3=NC=NC4=C3C=NN4CC5=CC=C(C=C5)Cl

InChI

InChI=1S/C24H24Cl2N6O/c1-33-22-7-6-20(26)12-18(22)15-30-8-10-31(11-9-30)23-21-13-29-32(24(21)28-16-27-23)14-17-2-4-19(25)5-3-17/h2-7,12-13,16H,8-11,14-15H2,1H3

InChIKey

KTUDRPWBDDNQGP-UHFFFAOYSA-N

Compound name

4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-1-[(4-chlorophenyl)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]+	483.14613	215.0
[M+Na]+	505.12807	224.3
[M-H]-	481.13157	219.1
[M+NH4]+	500.17267	217.7
[M+K]+	521.10201	214.3
[M+H-H2O]+	465.13611	198.9
[M+HCOO]-	527.13705	217.3
[M+CH3COO]-	541.15270	220.6
[M+Na-2H]-	503.11352	213.6
[M]+	482.13830	218.0
[M]-	482.13940	218.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.14613

215.0

[M+Na]+

505.12807

224.3

[M-H]-

481.13157

219.1

[M+NH4]+

500.17267

217.7

[M+K]+

521.10201

214.3

[M+H-H2O]+

465.13611

198.9

[M+HCOO]-

527.13705

217.3

[M+CH3COO]-

541.15270

220.6

[M+Na-2H]-

503.11352

213.6

[M]+

482.13830

218.0

[M]-

482.13940

218.0

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

612523-95-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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