PubChemLite - 168152-77-0 (C26H29N9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H29N9/c1-4-9-23-22(25(34(5-2)6-3)29-26-27-17-28-35(23)26)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

UXADQUSSFZJMQZ-UHFFFAOYSA-N

Compound name

N,N-diethyl-7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-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	211.8
[M+Na]+	490.24380	228.0
[M+NH4]+	485.28840	216.0
[M+K]+	506.21774	223.8
[M-H]-	466.24730	216.5
[M+Na-2H]-	488.22925	221.5
[M]+	467.25403	215.4
[M]-	467.25513	215.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.26186

211.8

[M+Na]+

490.24380

228.0

[M+NH4]+

485.28840

216.0

[M+K]+

506.21774

223.8

[M-H]-

466.24730

216.5

[M+Na-2H]-

488.22925

221.5

[M]+

467.25403

215.4

[M]-

467.25513

215.4

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

168152-77-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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