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]+	497.075476	212.7
[M+Na]+	519.057418	223.3
[M-H]-	495.060924	221.6
[M+NH4]+	514.102023	222.8
[M+K]+	535.031358	215.1
[M+H-H2O]+	479.065460	205.1
[M+HCOO]-	541.066401	216.6
[M+CH3COO]-	555.082051	221.1
[M+Na-2H]-	517.042866	211.5
[M]+	496.06765142	221.2
[M]-	496.06874858	221.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.075476

212.7

[M+Na]+

519.057418

223.3

[M-H]-

495.060924

221.6

[M+NH4]+

514.102023

222.8

[M+K]+

535.031358

215.1

[M+H-H2O]+

479.065460

205.1

[M+HCOO]-

541.066401

216.6

[M+CH3COO]-

555.082051

221.1

[M+Na-2H]-

517.042866

211.5

[M]+

496.06765142

221.2

[M]-

496.06874858

221.2

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

Patent stripe