PubChemLite - 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]+	429.16045	200.9
[M+Na]+	451.14239	214.0
[M-H]-	427.14589	204.6
[M+NH4]+	446.18699	204.4
[M+K]+	467.11633	202.0
[M+H-H2O]+	411.15043	190.3
[M+HCOO]-	473.15137	210.1
[M+CH3COO]-	487.16702	208.3
[M+Na-2H]-	449.12784	199.3
[M]+	428.15262	203.5
[M]-	428.15372	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.16045

200.9

[M+Na]+

451.14239

214.0

[M-H]-

427.14589

204.6

[M+NH4]+

446.18699

204.4

[M+K]+

467.11633

202.0

[M+H-H2O]+

411.15043

190.3

[M+HCOO]-

473.15137

210.1

[M+CH3COO]-

487.16702

208.3

[M+Na-2H]-

449.12784

199.3

[M]+

428.15262

203.5

[M]-

428.15372

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

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