3-(4-chlorophenyl)-2-[(2-oxo-2-phenylethyl)sulfanyl]-3,5,6,7-tetrahydro-4h-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one (C23H17ClN2O2S2)

Structural Information

Molecular Formula

SMILES

C1CC2=C(C1)SC3=C2C(=O)N(C(=N3)SCC(=O)C4=CC=CC=C4)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C23H17ClN2O2S2/c24-15-9-11-16(12-10-15)26-22(28)20-17-7-4-8-19(17)30-21(20)25-23(26)29-13-18(27)14-5-2-1-3-6-14/h1-3,5-6,9-12H,4,7-8,13H2

InChIKey

MCRSHDZWVOBYBG-UHFFFAOYSA-N

Compound name

11-(4-chlorophenyl)-10-phenacylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-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]+	453.049276	205.5
[M+Na]+	475.031218	218.4
[M-H]-	451.034724	215.9
[M+NH4]+	470.075823	219.8
[M+K]+	491.005158	210.1
[M+H-H2O]+	435.039260	199.7
[M+HCOO]-	497.040201	212.6
[M+CH3COO]-	511.055851	215.7
[M+Na-2H]-	473.016666	202.9
[M]+	452.04145142	214.6
[M]-	452.04254858	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.049276

205.5

[M+Na]+

475.031218

218.4

[M-H]-

451.034724

215.9

[M+NH4]+

470.075823

219.8

[M+K]+

491.005158

210.1

[M+H-H2O]+

435.039260

199.7

[M+HCOO]-

497.040201

212.6

[M+CH3COO]-

511.055851

215.7

[M+Na-2H]-

473.016666

202.9

[M]+

452.04145142

214.6

[M]-

452.04254858

214.6

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-oxo-2-phenylethyl)sulfanyl]-3,5,6,7-tetrahydro-4h-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe