PubChemLite - 2-[(2-chlorobenzyl)sulfanyl]-3-(4-chlorophenyl)-3,5,6,7-tetrahydro-4h-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one (C22H16Cl2N2OS2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H16Cl2N2OS2/c23-14-8-10-15(11-9-14)26-21(27)19-16-5-3-7-18(16)29-20(19)25-22(26)28-12-13-4-1-2-6-17(13)24/h1-2,4,6,8-11H,3,5,7,12H2

InChIKey

JMHPMECOKVKRTI-UHFFFAOYSA-N

Compound name

11-(4-chlorophenyl)-10-[(2-chlorophenyl)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]+	459.01540	205.4
[M+Na]+	480.99734	220.2
[M-H]-	457.00084	215.5
[M+NH4]+	476.04194	220.6
[M+K]+	496.97128	211.1
[M+H-H2O]+	441.00538	200.1
[M+HCOO]-	503.00632	208.5
[M+CH3COO]-	517.02197	215.9
[M+Na-2H]-	478.98279	202.3
[M]+	458.00757	215.4
[M]-	458.00867	215.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.01540

205.4

[M+Na]+

480.99734

220.2

[M-H]-

457.00084

215.5

[M+NH4]+

476.04194

220.6

[M+K]+

496.97128

211.1

[M+H-H2O]+

441.00538

200.1

[M+HCOO]-

503.00632

208.5

[M+CH3COO]-

517.02197

215.9

[M+Na-2H]-

478.98279

202.3

[M]+

458.00757

215.4

[M]-

458.00867

215.4

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-chlorophenyl)-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

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