PubChemLite - 2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-3-(4-methoxyphenyl)-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)N2C(=O)C3=C(N=C2SCC(=O)C4=CC=C(C=C4)Cl)SC5=C3CCCC5

InChI

InChI=1S/C25H21ClN2O3S2/c1-31-18-12-10-17(11-13-18)28-24(30)22-19-4-2-3-5-21(19)33-23(22)27-25(28)32-14-20(29)15-6-8-16(26)9-7-15/h6-13H,2-5,14H2,1H3

InChIKey

BKBDDQCEOUZYNJ-UHFFFAOYSA-N

Compound name

2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-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]+	497.07548	212.7
[M+Na]+	519.05742	223.3
[M-H]-	495.06092	221.6
[M+NH4]+	514.10202	222.8
[M+K]+	535.03136	215.1
[M+H-H2O]+	479.06546	205.1
[M+HCOO]-	541.06640	216.6
[M+CH3COO]-	555.08205	221.1
[M+Na-2H]-	517.04287	211.5
[M]+	496.06765	221.2
[M]-	496.06875	221.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.07548

212.7

[M+Na]+

519.05742

223.3

[M-H]-

495.06092

221.6

[M+NH4]+

514.10202

222.8

[M+K]+

535.03136

215.1

[M+H-H2O]+

479.06546

205.1

[M+HCOO]-

541.06640

216.6

[M+CH3COO]-

555.08205

221.1

[M+Na-2H]-

517.04287

211.5

[M]+

496.06765

221.2

[M]-

496.06875

221.2

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

2-{[2-(4-chlorophenyl)-2-oxoethyl]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

Literature stripe

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