PubChemLite - 168152-91-8 (C25H26N8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H26N8/c1-3-7-22-21(23(8-4-2)33-25(28-22)26-16-27-33)15-17-11-13-18(14-12-17)19-9-5-6-10-20(19)24-29-31-32-30-24/h5-6,9-14,16H,3-4,7-8,15H2,1-2H3,(H,29,30,31,32)

InChIKey

JXCAYAREKJXQKK-UHFFFAOYSA-N

Compound name

5,7-dipropyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine

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]+	439.23534	209.2
[M+Na]+	461.21728	219.3
[M-H]-	437.22078	212.8
[M+NH4]+	456.26188	211.4
[M+K]+	477.19122	208.2
[M+H-H2O]+	421.22532	194.9
[M+HCOO]-	483.22626	222.0
[M+CH3COO]-	497.24191	215.6
[M+Na-2H]-	459.20273	208.6
[M]+	438.22751	212.1
[M]-	438.22861	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.23534

209.2

[M+Na]+

461.21728

219.3

[M-H]-

437.22078

212.8

[M+NH4]+

456.26188

211.4

[M+K]+

477.19122

208.2

[M+H-H2O]+

421.22532

194.9

[M+HCOO]-

483.22626

222.0

[M+CH3COO]-

497.24191

215.6

[M+Na-2H]-

459.20273

208.6

[M]+

438.22751

212.1

[M]-

438.22861

212.1

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

168152-91-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe