PubChemLite - 3-(4-chlorophenyl)-2-{[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3h)-one (C24H18Cl2N2O2S2)

Structural Information

Molecular Formula

SMILES

C1CCC2=C(C1)C3=C(S2)N=C(N(C3=O)C4=CC=C(C=C4)Cl)SCC(=O)C5=CC=CC=C5Cl

InChI

InChI=1S/C24H18Cl2N2O2S2/c25-14-9-11-15(12-10-14)28-23(30)21-17-6-2-4-8-20(17)32-22(21)27-24(28)31-13-19(29)16-5-1-3-7-18(16)26/h1,3,5,7,9-12H,2,4,6,8,13H2

InChIKey

DGMQLLWUOALQPH-UHFFFAOYSA-N

Compound name

3-(4-chlorophenyl)-2-[2-(2-chlorophenyl)-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]+	501.02596	210.0
[M+Na]+	523.00790	221.7
[M-H]-	499.01140	218.6
[M+NH4]+	518.05250	220.8
[M+K]+	538.98184	212.7
[M+H-H2O]+	483.01594	203.2
[M+HCOO]-	545.01688	209.4
[M+CH3COO]-	559.03253	218.4
[M+Na-2H]-	520.99335	208.4
[M]+	500.01813	218.3
[M]-	500.01923	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.02596

210.0

[M+Na]+

523.00790

221.7

[M-H]-

499.01140

218.6

[M+NH4]+

518.05250

220.8

[M+K]+

538.98184

212.7

[M+H-H2O]+

483.01594

203.2

[M+HCOO]-

545.01688

209.4

[M+CH3COO]-

559.03253

218.4

[M+Na-2H]-

520.99335

208.4

[M]+

500.01813

218.3

[M]-

500.01923

218.3

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-(2-chlorophenyl)-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

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