PubChemLite - 3-(4-bromophenyl)-2-[(2,6-dichlorobenzyl)sulfanyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3h)-one (C23H17BrCl2N2OS2)

Structural Information

Molecular Formula

SMILES

C1CCC2=C(C1)C3=C(S2)N=C(N(C3=O)C4=CC=C(C=C4)Br)SCC5=C(C=CC=C5Cl)Cl

InChI

InChI=1S/C23H17BrCl2N2OS2/c24-13-8-10-14(11-9-13)28-22(29)20-15-4-1-2-7-19(15)31-21(20)27-23(28)30-12-16-17(25)5-3-6-18(16)26/h3,5-6,8-11H,1-2,4,7,12H2

InChIKey

OHHXZMRLGZDLMJ-UHFFFAOYSA-N

Compound name

3-(4-bromophenyl)-2-[(2,6-dichlorophenyl)methylsulfanyl]-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]+	550.94155	198.0
[M+Na]+	572.92349	214.5
[M-H]-	548.92699	209.4
[M+NH4]+	567.96809	211.9
[M+K]+	588.89743	199.1
[M+H-H2O]+	532.93153	199.2
[M+HCOO]-	594.93247	197.7
[M+CH3COO]-	608.94812	209.6
[M+Na-2H]-	570.90894	199.5
[M]+	549.93372	223.8
[M]-	549.93482	223.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.94155

198.0

[M+Na]+

572.92349

214.5

[M-H]-

548.92699

209.4

[M+NH4]+

567.96809

211.9

[M+K]+

588.89743

199.1

[M+H-H2O]+

532.93153

199.2

[M+HCOO]-

594.93247

197.7

[M+CH3COO]-

608.94812

209.6

[M+Na-2H]-

570.90894

199.5

[M]+

549.93372

223.8

[M]-

549.93482

223.8

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-[(2,6-dichlorobenzyl)sulfanyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3h)-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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