PubChemLite - N-(2-bromophenyl)-2-{[3-(4-bromophenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetamide (C24H19Br2N3O2S2)

Structural Information

Molecular Formula

SMILES

C1CCC2=C(C1)C3=C(S2)N=C(N(C3=O)C4=CC=C(C=C4)Br)SCC(=O)NC5=CC=CC=C5Br

InChI

InChI=1S/C24H19Br2N3O2S2/c25-14-9-11-15(12-10-14)29-23(31)21-16-5-1-4-8-19(16)33-22(21)28-24(29)32-13-20(30)27-18-7-3-2-6-17(18)26/h2-3,6-7,9-12H,1,4-5,8,13H2,(H,27,30)

InChIKey

VNPPAFASEYDWMT-UHFFFAOYSA-N

Compound name

N-(2-bromophenyl)-2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide

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]+	603.93578	179.0
[M+Na]+	625.91772	189.9
[M-H]-	601.92122	189.5
[M+NH4]+	620.96232	190.3
[M+K]+	641.89166	174.1
[M+H-H2O]+	585.92576	187.7
[M+HCOO]-	647.92670	184.8
[M+CH3COO]-	661.94235	189.9
[M+Na-2H]-	623.90317	183.8
[M]+	602.92795	215.6
[M]-	602.92905	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.93578

179.0

[M+Na]+

625.91772

189.9

[M-H]-

601.92122

189.5

[M+NH4]+

620.96232

190.3

[M+K]+

641.89166

174.1

[M+H-H2O]+

585.92576

187.7

[M+HCOO]-

647.92670

184.8

[M+CH3COO]-

661.94235

189.9

[M+Na-2H]-

623.90317

183.8

[M]+

602.92795

215.6

[M]-

602.92905

215.6

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

N-(2-bromophenyl)-2-{[3-(4-bromophenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe