PubChemLite - 168152-75-8 (C23H22N8O)

Structural Information

Molecular Formula

SMILES

CCCCC1=C(C(=O)NC2=NC=NN12)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

InChI

InChI=1S/C23H22N8O/c1-2-3-8-20-19(22(32)26-23-24-14-25-31(20)23)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)21-27-29-30-28-21/h4-7,9-12,14H,2-3,8,13H2,1H3,(H,24,25,26,32)(H,27,28,29,30)

InChIKey

VPDYFKUXUUPPMD-UHFFFAOYSA-N

Compound name

7-butyl-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]+	427.19893	203.3
[M+Na]+	449.18087	213.8
[M-H]-	425.18437	206.2
[M+NH4]+	444.22547	205.2
[M+K]+	465.15481	202.6
[M+H-H2O]+	409.18891	189.9
[M+HCOO]-	471.18985	215.7
[M+CH3COO]-	485.20550	209.8
[M+Na-2H]-	447.16632	203.6
[M]+	426.19110	204.6
[M]-	426.19220	204.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.19893

203.3

[M+Na]+

449.18087

213.8

[M-H]-

425.18437

206.2

[M+NH4]+

444.22547

205.2

[M+K]+

465.15481

202.6

[M+H-H2O]+

409.18891

189.9

[M+HCOO]-

471.18985

215.7

[M+CH3COO]-

485.20550

209.8

[M+Na-2H]-

447.16632

203.6

[M]+

426.19110

204.6

[M]-

426.19220

204.6

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

168152-75-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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