PubChemLite - 3-(4-chlorophenyl)-2-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3h)-one (C25H21ClN2O3S2)

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)Cl

InChI

InChI=1S/C25H21ClN2O3S2/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

HEIVJBRDJJBZEU-UHFFFAOYSA-N

Compound name

3-(4-chlorophenyl)-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]+	497.07548	210.4
[M+Na]+	519.05742	227.5
[M+NH4]+	514.10202	219.2
[M+K]+	535.03136	215.3
[M-H]-	495.06092	217.0
[M+Na-2H]-	517.04287	218.3
[M]+	496.06765	216.2
[M]-	496.06875	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.07548

210.4

[M+Na]+

519.05742

227.5

[M+NH4]+

514.10202

219.2

[M+K]+

535.03136

215.3

[M-H]-

495.06092

217.0

[M+Na-2H]-

517.04287

218.3

[M]+

496.06765

216.2

[M]-

496.06875

216.2

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-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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