168152-67-8 (C22H20N8S)

Structural Information

Molecular Formula

SMILES

CCCC1=C(C(=S)N=C2N1NC=N2)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

InChI

InChI=1S/C22H20N8S/c1-2-5-19-18(21(31)25-22-23-13-24-30(19)22)12-14-8-10-15(11-9-14)16-6-3-4-7-17(16)20-26-28-29-27-20/h3-4,6-11,13H,2,5,12H2,1H3,(H,23,24,25,31)(H,26,27,28,29)

InChIKey

ZNUDJQJCWXYTPJ-UHFFFAOYSA-N

Compound name

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

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]+	429.160446	200.9
[M+Na]+	451.142388	214.0
[M-H]-	427.145894	204.6
[M+NH4]+	446.186993	204.4
[M+K]+	467.116328	202.0
[M+H-H2O]+	411.150430	190.3
[M+HCOO]-	473.151371	210.1
[M+CH3COO]-	487.167021	208.3
[M+Na-2H]-	449.127836	199.3
[M]+	428.15262142	203.5
[M]-	428.15371858	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.160446

200.9

[M+Na]+

451.142388

214.0

[M-H]-

427.145894

204.6

[M+NH4]+

446.186993

204.4

[M+K]+

467.116328

202.0

[M+H-H2O]+

411.150430

190.3

[M+HCOO]-

473.151371

210.1

[M+CH3COO]-

487.167021

208.3

[M+Na-2H]-

449.127836

199.3

[M]+

428.15262142

203.5

[M]-

428.15371858

203.5

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

168152-67-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe