168152-80-5 (C20H18N8OS)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H18N8OS/c1-2-3-16-15(19(29)23-20-21-11-22-28(16)20)10-12-4-6-13(7-5-12)17-14(8-9-30-17)18-24-26-27-25-18/h4-9,11H,2-3,10H2,1H3,(H,21,22,23,29)(H,24,25,26,27)

InChIKey

BTQWTLHWMRGPRY-UHFFFAOYSA-N

Compound name

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]+	419.139696	194.0
[M+Na]+	441.121638	208.5
[M-H]-	417.125144	199.8
[M+NH4]+	436.166243	200.2
[M+K]+	457.095578	199.0
[M+H-H2O]+	401.129680	185.1
[M+HCOO]-	463.130621	206.7
[M+CH3COO]-	477.146271	203.2
[M+Na-2H]-	439.107086	191.0
[M]+	418.13187142	200.1
[M]-	418.13296858	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.139696

194.0

[M+Na]+

441.121638

208.5

[M-H]-

417.125144

199.8

[M+NH4]+

436.166243

200.2

[M+K]+

457.095578

199.0

[M+H-H2O]+

401.129680

185.1

[M+HCOO]-

463.130621

206.7

[M+CH3COO]-

477.146271

203.2

[M+Na-2H]-

439.107086

191.0

[M]+

418.13187142

200.1

[M]-

418.13296858

200.1

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

168152-80-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe