PubChemLite - 3-(4-bromophenyl)-2-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3h)-one (C25H21BrN2O3S2)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)Br

InChI

InChI=1S/C25H21BrN2O3S2/c1-31-18-12-6-15(7-13-18)20(29)14-32-25-27-23-22(19-4-2-3-5-21(19)33-23)24(30)28(25)17-10-8-16(26)9-11-17/h6-13H,2-5,14H2,1H3

InChIKey

JGJDMYYOBLSQGX-UHFFFAOYSA-N

Compound name

3-(4-bromophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-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]+	541.02498	202.5
[M+Na]+	563.00692	215.1
[M-H]-	539.01042	213.6
[M+NH4]+	558.05152	214.3
[M+K]+	578.98086	201.7
[M+H-H2O]+	523.01496	202.1
[M+HCOO]-	585.01590	209.7
[M+CH3COO]-	599.03155	213.2
[M+Na-2H]-	560.99237	204.3
[M]+	540.01715	226.7
[M]-	540.01825	226.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.02498

202.5

[M+Na]+

563.00692

215.1

[M-H]-

539.01042

213.6

[M+NH4]+

558.05152

214.3

[M+K]+

578.98086

201.7

[M+H-H2O]+

523.01496

202.1

[M+HCOO]-

585.01590

209.7

[M+CH3COO]-

599.03155

213.2

[M+Na-2H]-

560.99237

204.3

[M]+

540.01715

226.7

[M]-

540.01825

226.7

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

3-(4-bromophenyl)-2-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3h)-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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