PubChemLite - 168153-00-2 (C20H16N8O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C2=CC=C(C=C2)CC3=C(N4C(=NC=N4)NC3=O)CO)C5=NNN=N5

InChI

InChI=1S/C20H16N8O2/c29-10-17-16(19(30)23-20-21-11-22-28(17)20)9-12-5-7-13(8-6-12)14-3-1-2-4-15(14)18-24-26-27-25-18/h1-8,11,29H,9-10H2,(H,21,22,23,30)(H,24,25,26,27)

InChIKey

RDDHQCVFOXNLEM-UHFFFAOYSA-N

Compound name

7-(hydroxymethyl)-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-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]+	401.14690	193.2
[M+Na]+	423.12884	204.4
[M-H]-	399.13234	195.7
[M+NH4]+	418.17344	195.4
[M+K]+	439.10278	193.8
[M+H-H2O]+	383.13688	180.8
[M+HCOO]-	445.13782	205.4
[M+CH3COO]-	459.15347	200.3
[M+Na-2H]-	421.11429	194.9
[M]+	400.13907	193.4
[M]-	400.14017	193.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.14690

193.2

[M+Na]+

423.12884

204.4

[M-H]-

399.13234

195.7

[M+NH4]+

418.17344

195.4

[M+K]+

439.10278

193.8

[M+H-H2O]+

383.13688

180.8

[M+HCOO]-

445.13782

205.4

[M+CH3COO]-

459.15347

200.3

[M+Na-2H]-

421.11429

194.9

[M]+

400.13907

193.4

[M]-

400.14017

193.4

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

168153-00-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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