PubChemLite - Brn 5677441 (C26H30N6O2S)

Structural Information

Molecular Formula

SMILES

CCCC1=NC2=CC=CC=C2C(=N1)OCC3=NN(C(=S)O3)CN4CCN(CC4)C5=CC=C(C=C5)C

InChI

InChI=1S/C26H30N6O2S/c1-3-6-23-27-22-8-5-4-7-21(22)25(28-23)33-17-24-29-32(26(35)34-24)18-30-13-15-31(16-14-30)20-11-9-19(2)10-12-20/h4-5,7-12H,3,6,13-18H2,1-2H3

InChIKey

FZUJDEIAHOXZOU-UHFFFAOYSA-N

Compound name

3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-5-[(2-propylquinazolin-4-yl)oxymethyl]-1,3,4-oxadiazole-2-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]+	491.22238	221.4
[M+Na]+	513.20432	230.8
[M-H]-	489.20782	227.9
[M+NH4]+	508.24892	222.4
[M+K]+	529.17826	222.1
[M+H-H2O]+	473.21236	208.3
[M+HCOO]-	535.21330	228.7
[M+CH3COO]-	549.22895	227.4
[M+Na-2H]-	511.18977	218.4
[M]+	490.21455	225.4
[M]-	490.21565	225.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.22238

221.4

[M+Na]+

513.20432

230.8

[M-H]-

489.20782

227.9

[M+NH4]+

508.24892

222.4

[M+K]+

529.17826

222.1

[M+H-H2O]+

473.21236

208.3

[M+HCOO]-

535.21330

228.7

[M+CH3COO]-

549.22895

227.4

[M+Na-2H]-

511.18977

218.4

[M]+

490.21455

225.4

[M]-

490.21565

225.4

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

Brn 5677441

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe