PubChemLite - 168152-78-1 (C22H21N9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H21N9/c1-2-5-19-18(20(23)26-22-24-13-25-31(19)22)12-14-8-10-15(11-9-14)16-6-3-4-7-17(16)21-27-29-30-28-21/h3-4,6-11,13H,2,5,12H2,1H3,(H2,23,24,25,26)(H,27,28,29,30)

InChIKey

GAYBUFXUXTWHET-UHFFFAOYSA-N

Compound name

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]+	412.19928	198.4
[M+Na]+	434.18122	209.2
[M-H]-	410.18472	202.5
[M+NH4]+	429.22582	201.4
[M+K]+	450.15516	198.4
[M+H-H2O]+	394.18926	185.0
[M+HCOO]-	456.19020	213.0
[M+CH3COO]-	470.20585	205.6
[M+Na-2H]-	432.16667	200.0
[M]+	411.19145	199.4
[M]-	411.19255	199.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.19928

198.4

[M+Na]+

434.18122

209.2

[M-H]-

410.18472

202.5

[M+NH4]+

429.22582

201.4

[M+K]+

450.15516

198.4

[M+H-H2O]+

394.18926

185.0

[M+HCOO]-

456.19020

213.0

[M+CH3COO]-

470.20585

205.6

[M+Na-2H]-

432.16667

200.0

[M]+

411.19145

199.4

[M]-

411.19255

199.4

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

168152-78-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe