PubChemLite - Schembl14014717 (C24H21N9O2)

Structural Information

Molecular Formula

SMILES

C1CN(CC(=O)N1)C2=C(C=NC3=C(C=NN32)C4=NNN=N4)C5=CC=C(C=C5)OCC6=CC=CC=C6

InChI

InChI=1S/C24H21N9O2/c34-21-14-32(11-10-25-21)24-19(12-26-23-20(13-27-33(23)24)22-28-30-31-29-22)17-6-8-18(9-7-17)35-15-16-4-2-1-3-5-16/h1-9,12-13H,10-11,14-15H2,(H,25,34)(H,28,29,30,31)

InChIKey

IOTRWUFABQECEY-UHFFFAOYSA-N

Compound name

4-[6-(4-phenylmethoxyphenyl)-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-2-one

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]+	468.18910	207.5
[M+Na]+	490.17104	215.2
[M-H]-	466.17454	211.5
[M+NH4]+	485.21564	205.3
[M+K]+	506.14498	204.4
[M+H-H2O]+	450.17908	192.5
[M+HCOO]-	512.18002	215.2
[M+CH3COO]-	526.19567	211.9
[M+Na-2H]-	488.15649	206.5
[M]+	467.18127	204.2
[M]-	467.18237	204.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.18910

207.5

[M+Na]+

490.17104

215.2

[M-H]-

466.17454

211.5

[M+NH4]+

485.21564

205.3

[M+K]+

506.14498

204.4

[M+H-H2O]+

450.17908

192.5

[M+HCOO]-

512.18002

215.2

[M+CH3COO]-

526.19567

211.9

[M+Na-2H]-

488.15649

206.5

[M]+

467.18127

204.2

[M]-

467.18237

204.2

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

Schembl14014717

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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