PubChemLite - 2-[(2-chlorobenzyl)sulfanyl]-3-(4-methylphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3h)-one (C24H21ClN2OS2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC4=CC=CC=C4Cl)SC5=C3CCCC5

InChI

InChI=1S/C24H21ClN2OS2/c1-15-10-12-17(13-11-15)27-23(28)21-18-7-3-5-9-20(18)30-22(21)26-24(27)29-14-16-6-2-4-8-19(16)25/h2,4,6,8,10-13H,3,5,7,9,14H2,1H3

InChIKey

GNFBZTFAGOBGOG-UHFFFAOYSA-N

Compound name

2-[(2-chlorophenyl)methylsulfanyl]-3-(4-methylphenyl)-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]+	453.08565	203.4
[M+Na]+	475.06759	215.7
[M-H]-	451.07109	212.4
[M+NH4]+	470.11219	215.9
[M+K]+	491.04153	205.9
[M+H-H2O]+	435.07563	195.7
[M+HCOO]-	497.07657	208.2
[M+CH3COO]-	511.09222	212.8
[M+Na-2H]-	473.05304	202.5
[M]+	452.07782	210.1
[M]-	452.07892	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.08565

203.4

[M+Na]+

475.06759

215.7

[M-H]-

451.07109

212.4

[M+NH4]+

470.11219

215.9

[M+K]+

491.04153

205.9

[M+H-H2O]+

435.07563

195.7

[M+HCOO]-

497.07657

208.2

[M+CH3COO]-

511.09222

212.8

[M+Na-2H]-

473.05304

202.5

[M]+

452.07782

210.1

[M]-

452.07892

210.1

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

2-[(2-chlorobenzyl)sulfanyl]-3-(4-methylphenyl)-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