PubChemLite - 2-[(3,4-dichlorobenzyl)sulfanyl]-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3h)-one (C24H20Cl2N2O2S2)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC4=CC(=C(C=C4)Cl)Cl)SC5=C3CCCC5

InChI

InChI=1S/C24H20Cl2N2O2S2/c1-30-16-9-7-15(8-10-16)28-23(29)21-17-4-2-3-5-20(17)32-22(21)27-24(28)31-13-14-6-11-18(25)19(26)12-14/h6-12H,2-5,13H2,1H3

InChIKey

QCRBKRDLPIWYJE-UHFFFAOYSA-N

Compound name

2-[(3,4-dichlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-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]+	503.04161	211.6
[M+Na]+	525.02355	224.2
[M-H]-	501.02705	220.4
[M+NH4]+	520.06815	222.7
[M+K]+	540.99749	215.2
[M+H-H2O]+	485.03159	204.6
[M+HCOO]-	547.03253	211.7
[M+CH3COO]-	561.04818	220.3
[M+Na-2H]-	523.00900	210.0
[M]+	502.03378	221.3
[M]-	502.03488	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.04161

211.6

[M+Na]+

525.02355

224.2

[M-H]-

501.02705

220.4

[M+NH4]+

520.06815

222.7

[M+K]+

540.99749

215.2

[M+H-H2O]+

485.03159

204.6

[M+HCOO]-

547.03253

211.7

[M+CH3COO]-

561.04818

220.3

[M+Na-2H]-

523.00900

210.0

[M]+

502.03378

221.3

[M]-

502.03488

221.3

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

2-[(3,4-dichlorobenzyl)sulfanyl]-3-(4-methoxyphenyl)-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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