3-(4-chlorophenyl)-2-[(2,6-dichlorobenzyl)sulfanyl]-3,5,6,7-tetrahydro-4h-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one (C22H15Cl3N2OS2)

Structural Information

Molecular Formula

SMILES

C1CC2=C(C1)SC3=C2C(=O)N(C(=N3)SCC4=C(C=CC=C4Cl)Cl)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C22H15Cl3N2OS2/c23-12-7-9-13(10-8-12)27-21(28)19-14-3-1-6-18(14)30-20(19)26-22(27)29-11-15-16(24)4-2-5-17(15)25/h2,4-5,7-10H,1,3,6,11H2

InChIKey

WRYQJAILITXWNE-UHFFFAOYSA-N

Compound name

11-(4-chlorophenyl)-10-[(2,6-dichlorophenyl)methylsulfanyl]-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]+	492.976426	211.7
[M+Na]+	514.958368	226.5
[M-H]-	490.961874	220.8
[M+NH4]+	510.002973	225.7
[M+K]+	530.932308	217.8
[M+H-H2O]+	474.966410	206.7
[M+HCOO]-	536.967351	209.5
[M+CH3COO]-	550.983001	221.1
[M+Na-2H]-	512.943816	207.0
[M]+	491.96860142	222.0
[M]-	491.96969858	222.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.976426

211.7

[M+Na]+

514.958368

226.5

[M-H]-

490.961874

220.8

[M+NH4]+

510.002973

225.7

[M+K]+

530.932308

217.8

[M+H-H2O]+

474.966410

206.7

[M+HCOO]-

536.967351

209.5

[M+CH3COO]-

550.983001

221.1

[M+Na-2H]-

512.943816

207.0

[M]+

491.96860142

222.0

[M]-

491.96969858

222.0

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-[(2,6-dichlorobenzyl)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

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