PubChemLite - 3-(4-chlorophenyl)-2-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3h)-one (C25H21ClN2O2S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)Cl

InChI

InChI=1S/C25H21ClN2O2S2/c1-15-6-8-16(9-7-15)20(29)14-31-25-27-23-22(19-4-2-3-5-21(19)32-23)24(30)28(25)18-12-10-17(26)11-13-18/h6-13H,2-5,14H2,1H3

InChIKey

KOMMVGOKHXEZTA-UHFFFAOYSA-N

Compound name

3-(4-chlorophenyl)-2-[2-(4-methylphenyl)-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]+	481.08058	207.3
[M+Na]+	503.06252	225.0
[M+NH4]+	498.10712	216.7
[M+K]+	519.03646	212.3
[M-H]-	479.06602	214.4
[M+Na-2H]-	501.04797	215.6
[M]+	480.07275	213.4
[M]-	480.07385	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.08058

207.3

[M+Na]+

503.06252

225.0

[M+NH4]+

498.10712

216.7

[M+K]+

519.03646

212.3

[M-H]-

479.06602

214.4

[M+Na-2H]-

501.04797

215.6

[M]+

480.07275

213.4

[M]-

480.07385

213.4

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

3-(4-chlorophenyl)-2-{[2-(4-methylphenyl)-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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