PubChemLite - 151327-13-8 (C22H20N8O)

Structural Information

Molecular Formula

SMILES

CCCC1=C(C(=O)N2C=NNC2=N1)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

InChI

InChI=1S/C22H20N8O/c1-2-5-19-18(21(31)30-13-23-27-22(30)24-19)12-14-8-10-15(11-9-14)16-6-3-4-7-17(16)20-25-28-29-26-20/h3-4,6-11,13H,2,5,12H2,1H3,(H,24,27)(H,25,26,28,29)

InChIKey

ONQSJAULSZBAGS-UHFFFAOYSA-N

Compound name

7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-[1,2,4]triazolo[4,3-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]+	413.18328	197.6
[M+Na]+	435.16522	214.7
[M+NH4]+	430.20982	201.6
[M+K]+	451.13916	211.1
[M-H]-	411.16872	200.8
[M+Na-2H]-	433.15067	207.0
[M]+	412.17545	200.9
[M]-	412.17655	200.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.18328

197.6

[M+Na]+

435.16522

214.7

[M+NH4]+

430.20982

201.6

[M+K]+

451.13916

211.1

[M-H]-

411.16872

200.8

[M+Na-2H]-

433.15067

207.0

[M]+

412.17545

200.9

[M]-

412.17655

200.9

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

151327-13-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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