PubChemLite - Brn 5674405 (C25H28N6O2S)

Structural Information

Molecular Formula

SMILES

CCC1=NC2=CC=CC=C2C(=N1)OCC3=NN(C(=S)O3)CN4CCN(CC4)C5=CC=C(C=C5)C

InChI

InChI=1S/C25H28N6O2S/c1-3-22-26-21-7-5-4-6-20(21)24(27-22)32-16-23-28-31(25(34)33-23)17-29-12-14-30(15-13-29)19-10-8-18(2)9-11-19/h4-11H,3,12-17H2,1-2H3

InChIKey

BSURCHUTWLVWTA-UHFFFAOYSA-N

Compound name

5-[(2-ethylquinazolin-4-yl)oxymethyl]-3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-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]+	477.20671	217.5
[M+Na]+	499.18865	227.4
[M-H]-	475.19215	224.3
[M+NH4]+	494.23325	219.1
[M+K]+	515.16259	218.9
[M+H-H2O]+	459.19669	204.6
[M+HCOO]-	521.19763	225.2
[M+CH3COO]-	535.21328	224.0
[M+Na-2H]-	497.17410	215.0
[M]+	476.19888	221.4
[M]-	476.19998	221.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.20671

217.5

[M+Na]+

499.18865

227.4

[M-H]-

475.19215

224.3

[M+NH4]+

494.23325

219.1

[M+K]+

515.16259

218.9

[M+H-H2O]+

459.19669

204.6

[M+HCOO]-

521.19763

225.2

[M+CH3COO]-

535.21328

224.0

[M+Na-2H]-

497.17410

215.0

[M]+

476.19888

221.4

[M]-

476.19998

221.4

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

Brn 5674405

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe