PubChemLite - 168152-88-3 (C21H18N8O)

Structural Information

Molecular Formula

SMILES

CCC1=C(C(=O)NC2=NC=NN12)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

InChI

InChI=1S/C21H18N8O/c1-2-18-17(20(30)24-21-22-12-23-29(18)21)11-13-7-9-14(10-8-13)15-5-3-4-6-16(15)19-25-27-28-26-19/h3-10,12H,2,11H2,1H3,(H,22,23,24,30)(H,25,26,27,28)

InChIKey

BUXFFAWOZAKDFS-UHFFFAOYSA-N

Compound name

7-ethyl-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]+	399.16765	195.7
[M+Na]+	421.14959	207.2
[M-H]-	397.15309	199.0
[M+NH4]+	416.19419	198.8
[M+K]+	437.12353	196.3
[M+H-H2O]+	381.15763	182.7
[M+HCOO]-	443.15857	208.8
[M+CH3COO]-	457.17422	203.1
[M+Na-2H]-	419.13504	196.9
[M]+	398.15982	196.5
[M]-	398.16092	196.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.16765

195.7

[M+Na]+

421.14959

207.2

[M-H]-

397.15309

199.0

[M+NH4]+

416.19419

198.8

[M+K]+

437.12353

196.3

[M+H-H2O]+

381.15763

182.7

[M+HCOO]-

443.15857

208.8

[M+CH3COO]-

457.17422

203.1

[M+Na-2H]-

419.13504

196.9

[M]+

398.15982

196.5

[M]-

398.16092

196.5

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

168152-88-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe