PubChemLite - 168152-83-8 (C24H24N8O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H24N8O/c1-3-4-9-21-20(23(33)26-24-25-15(2)29-32(21)24)14-16-10-12-17(13-11-16)18-7-5-6-8-19(18)22-27-30-31-28-22/h5-8,10-13H,3-4,9,14H2,1-2H3,(H,25,26,29,33)(H,27,28,30,31)

InChIKey

RNCQLNRHFQXNSH-UHFFFAOYSA-N

Compound name

7-butyl-2-methyl-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]+	441.21458	207.3
[M+Na]+	463.19652	224.3
[M+NH4]+	458.24112	210.9
[M+K]+	479.17046	220.4
[M-H]-	439.20002	210.5
[M+Na-2H]-	461.18197	215.8
[M]+	440.20675	210.6
[M]-	440.20785	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.21458

207.3

[M+Na]+

463.19652

224.3

[M+NH4]+

458.24112

210.9

[M+K]+

479.17046

220.4

[M-H]-

439.20002

210.5

[M+Na-2H]-

461.18197

215.8

[M]+

440.20675

210.6

[M]-

440.20785

210.6

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

168152-83-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe