PubChemLite - 168152-85-0 (C21H18N8O2)

Structural Information

Molecular Formula

SMILES

COCC1=C(C(=O)NC2=NC=NN12)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

InChI

InChI=1S/C21H18N8O2/c1-31-11-18-17(20(30)24-21-22-12-23-29(18)21)10-13-6-8-14(9-7-13)15-4-2-3-5-16(15)19-25-27-28-26-19/h2-9,12H,10-11H2,1H3,(H,22,23,24,30)(H,25,26,27,28)

InChIKey

QBARSNQPRQXTGO-UHFFFAOYSA-N

Compound name

7-(methoxymethyl)-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]+	415.16255	197.4
[M+Na]+	437.14449	208.5
[M-H]-	413.14799	200.8
[M+NH4]+	432.18909	199.7
[M+K]+	453.11843	198.4
[M+H-H2O]+	397.15253	184.4
[M+HCOO]-	459.15347	210.6
[M+CH3COO]-	473.16912	204.6
[M+Na-2H]-	435.12994	198.8
[M]+	414.15472	199.4
[M]-	414.15582	199.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.16255

197.4

[M+Na]+

437.14449

208.5

[M-H]-

413.14799

200.8

[M+NH4]+

432.18909

199.7

[M+K]+

453.11843

198.4

[M+H-H2O]+

397.15253

184.4

[M+HCOO]-

459.15347

210.6

[M+CH3COO]-

473.16912

204.6

[M+Na-2H]-

435.12994

198.8

[M]+

414.15472

199.4

[M]-

414.15582

199.4

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

168152-85-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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