PubChemLite - 3-(5-amino-7-oxo-3,7-dihydro-2h-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-n-(2-{[2-(hydroxymethyl)phenyl]sulfanyl}benzyl)benzamide (C25H21N7O3S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)CNC(=O)C2=CC(=CC=C2)N3N=C4C(=O)NC(=NC4=N3)N)SC5=CC=CC=C5CO

InChI

InChI=1S/C25H21N7O3S/c26-25-28-22-21(24(35)29-25)30-32(31-22)18-9-5-8-15(12-18)23(34)27-13-16-6-1-3-10-19(16)36-20-11-4-2-7-17(20)14-33/h1-12,33H,13-14H2,(H,27,34)(H3,26,28,29,31,35)

InChIKey

IXDQOBDHBWEZOH-UHFFFAOYSA-N

Compound name

3-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-2-yl)-N-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]benzamide

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]+	500.14995	213.4
[M+Na]+	522.13189	222.5
[M-H]-	498.13539	219.5
[M+NH4]+	517.17649	214.5
[M+K]+	538.10583	212.4
[M+H-H2O]+	482.13993	202.5
[M+HCOO]-	544.14087	225.4
[M+CH3COO]-	558.15652	219.7
[M+Na-2H]-	520.11734	215.6
[M]+	499.14212	215.5
[M]-	499.14322	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.14995

213.4

[M+Na]+

522.13189

222.5

[M-H]-

498.13539

219.5

[M+NH4]+

517.17649

214.5

[M+K]+

538.10583

212.4

[M+H-H2O]+

482.13993

202.5

[M+HCOO]-

544.14087

225.4

[M+CH3COO]-

558.15652

219.7

[M+Na-2H]-

520.11734

215.6

[M]+

499.14212

215.5

[M]-

499.14322

215.5

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

3-(5-amino-7-oxo-3,7-dihydro-2h-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-n-(2-{[2-(hydroxymethyl)phenyl]sulfanyl}benzyl)benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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