PubChemLite - 168152-79-2 (C23H22N8OS)

Structural Information

Molecular Formula

SMILES

CCCC1=C(C(=O)NC2=NC(=NN12)SC)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

InChI

InChI=1S/C23H22N8OS/c1-3-6-19-18(21(32)24-22-25-23(33-2)28-31(19)22)13-14-9-11-15(12-10-14)16-7-4-5-8-17(16)20-26-29-30-27-20/h4-5,7-12H,3,6,13H2,1-2H3,(H,24,25,28,32)(H,26,27,29,30)

InChIKey

KRANGOAYFRQERZ-UHFFFAOYSA-N

Compound name

2-methylsulfanyl-7-propyl-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]+	459.17101	208.9
[M+Na]+	481.15295	221.8
[M-H]-	457.15645	212.9
[M+NH4]+	476.19755	211.3
[M+K]+	497.12689	210.3
[M+H-H2O]+	441.16099	198.4
[M+HCOO]-	503.16193	217.8
[M+CH3COO]-	517.17758	215.9
[M+Na-2H]-	479.13840	206.2
[M]+	458.16318	213.3
[M]-	458.16428	213.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.17101

208.9

[M+Na]+

481.15295

221.8

[M-H]-

457.15645

212.9

[M+NH4]+

476.19755

211.3

[M+K]+

497.12689

210.3

[M+H-H2O]+

441.16099

198.4

[M+HCOO]-

503.16193

217.8

[M+CH3COO]-

517.17758

215.9

[M+Na-2H]-

479.13840

206.2

[M]+

458.16318

213.3

[M]-

458.16428

213.3

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

168152-79-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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