PubChemLite - 1-phenyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidine (C29H25F3N6)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2=NC=NC3=C2C=NN3C4=CC=CC=C4)C(C5=CC=CC=C5)C6=CC=C(C=C6)C(F)(F)F

InChI

InChI=1S/C29H25F3N6/c30-29(31,32)23-13-11-22(12-14-23)26(21-7-3-1-4-8-21)36-15-17-37(18-16-36)27-25-19-35-38(28(25)34-20-33-27)24-9-5-2-6-10-24/h1-14,19-20,26H,15-18H2

InChIKey

WTNIWSHLUDQHLC-UHFFFAOYSA-N

Compound name

1-phenyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]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]+	515.21658	224.8
[M+Na]+	537.19852	230.9
[M-H]-	513.20202	228.8
[M+NH4]+	532.24312	223.5
[M+K]+	553.17246	219.2
[M+H-H2O]+	497.20656	205.8
[M+HCOO]-	559.20750	230.2
[M+CH3COO]-	573.22315	228.0
[M+Na-2H]-	535.18397	224.1
[M]+	514.20875	217.5
[M]-	514.20985	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.21658

224.8

[M+Na]+

537.19852

230.9

[M-H]-

513.20202

228.8

[M+NH4]+

532.24312

223.5

[M+K]+

553.17246

219.2

[M+H-H2O]+

497.20656

205.8

[M+HCOO]-

559.20750

230.2

[M+CH3COO]-

573.22315

228.0

[M+Na-2H]-

535.18397

224.1

[M]+

514.20875

217.5

[M]-

514.20985

217.5

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

1-phenyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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