PubChemLite - L-159,906 (C24H24N6OS)

Structural Information

Molecular Formula

SMILES

CCCCC1=NC2=C(C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)SCC2

InChI

InChI=1S/C24H24N6OS/c1-2-3-8-21-25-20-13-14-32-22(20)24(31)30(21)15-16-9-11-17(12-10-16)18-6-4-5-7-19(18)23-26-28-29-27-23/h4-7,9-12H,2-3,8,13-15H2,1H3,(H,26,27,28,29)

InChIKey

XVQQFPQUAFOXRG-UHFFFAOYSA-N

Compound name

2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

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]+	445.18050	206.1
[M+Na]+	467.16244	216.4
[M-H]-	443.16594	212.2
[M+NH4]+	462.20704	211.9
[M+K]+	483.13638	206.7
[M+H-H2O]+	427.17048	195.1
[M+HCOO]-	489.17142	216.2
[M+CH3COO]-	503.18707	213.6
[M+Na-2H]-	465.14789	202.4
[M]+	444.17267	208.8
[M]-	444.17377	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.18050

206.1

[M+Na]+

467.16244

216.4

[M-H]-

443.16594

212.2

[M+NH4]+

462.20704

211.9

[M+K]+

483.13638

206.7

[M+H-H2O]+

427.17048

195.1

[M+HCOO]-

489.17142

216.2

[M+CH3COO]-

503.18707

213.6

[M+Na-2H]-

465.14789

202.4

[M]+

444.17267

208.8

[M]-

444.17377

208.8

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

L-159,906

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe