PubChemLite - 168152-82-7 (C21H20N8OS)

Structural Information

Molecular Formula

SMILES

CCCC1=C(C(=O)NC2=NC(=NN12)C)CC3=CC=C(C=C3)C4=C(C=CS4)C5=NNN=N5

InChI

InChI=1S/C21H20N8OS/c1-3-4-17-16(20(30)23-21-22-12(2)26-29(17)21)11-13-5-7-14(8-6-13)18-15(9-10-31-18)19-24-27-28-25-19/h5-10H,3-4,11H2,1-2H3,(H,22,23,26,30)(H,24,25,27,28)

InChIKey

DRMGKOMHHBBKDH-UHFFFAOYSA-N

Compound name

2-methyl-7-propyl-6-[[4-[3-(2H-tetrazol-5-yl)thiophen-2-yl]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]+	433.15535	199.8
[M+Na]+	455.13729	214.5
[M-H]-	431.14079	205.7
[M+NH4]+	450.18189	205.7
[M+K]+	471.11123	204.8
[M+H-H2O]+	415.14533	191.0
[M+HCOO]-	477.14627	212.0
[M+CH3COO]-	491.16192	208.8
[M+Na-2H]-	453.12274	195.5
[M]+	432.14752	206.5
[M]-	432.14862	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.15535

199.8

[M+Na]+

455.13729

214.5

[M-H]-

431.14079

205.7

[M+NH4]+

450.18189

205.7

[M+K]+

471.11123

204.8

[M+H-H2O]+

415.14533

191.0

[M+HCOO]-

477.14627

212.0

[M+CH3COO]-

491.16192

208.8

[M+Na-2H]-

453.12274

195.5

[M]+

432.14752

206.5

[M]-

432.14862

206.5

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

168152-82-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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