PubChemLite - 168152-66-7 (C22H20N8O)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

YACXFPISVIJJGE-UHFFFAOYSA-N

Compound name

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]+	413.18328	199.5
[M+Na]+	435.16522	210.5
[M-H]-	411.16872	202.7
[M+NH4]+	430.20982	202.0
[M+K]+	451.13916	199.5
[M+H-H2O]+	395.17326	186.3
[M+HCOO]-	457.17420	212.3
[M+CH3COO]-	471.18985	206.5
[M+Na-2H]-	433.15067	200.3
[M]+	412.17545	200.6
[M]-	412.17655	200.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.18328

199.5

[M+Na]+

435.16522

210.5

[M-H]-

411.16872

202.7

[M+NH4]+

430.20982

202.0

[M+K]+

451.13916

199.5

[M+H-H2O]+

395.17326

186.3

[M+HCOO]-

457.17420

212.3

[M+CH3COO]-

471.18985

206.5

[M+Na-2H]-

433.15067

200.3

[M]+

412.17545

200.6

[M]-

412.17655

200.6

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

168152-66-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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