PubChemLite - 168152-70-3 (C26H29N9)

Structural Information

Molecular Formula

SMILES

CCCC1=NC2=NC=NN2C(=C1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)N(CC)CC

InChI

InChI=1S/C26H29N9/c1-4-9-23-22(25(34(5-2)6-3)35-26(29-23)27-17-28-35)16-18-12-14-19(15-13-18)20-10-7-8-11-21(20)24-30-32-33-31-24/h7-8,10-15,17H,4-6,9,16H2,1-3H3,(H,30,31,32,33)

InChIKey

AQPXLAPRURJICX-UHFFFAOYSA-N

Compound name

N,N-diethyl-5-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

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]+	468.26186	214.2
[M+Na]+	490.24380	222.9
[M-H]-	466.24730	219.2
[M+NH4]+	485.28840	215.5
[M+K]+	506.21774	212.9
[M+H-H2O]+	450.25184	199.6
[M+HCOO]-	512.25278	228.2
[M+CH3COO]-	526.26843	220.3
[M+Na-2H]-	488.22925	214.1
[M]+	467.25403	218.1
[M]-	467.25513	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.26186

214.2

[M+Na]+

490.24380

222.9

[M-H]-

466.24730

219.2

[M+NH4]+

485.28840

215.5

[M+K]+

506.21774

212.9

[M+H-H2O]+

450.25184

199.6

[M+HCOO]-

512.25278

228.2

[M+CH3COO]-

526.26843

220.3

[M+Na-2H]-

488.22925

214.1

[M]+

467.25403

218.1

[M]-

467.25513

218.1

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

168152-70-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe