PubChemLite - 618432-10-3 (C24H17Cl3N2O2S2)

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(=C(C=C5)Cl)Cl

InChI

InChI=1S/C24H17Cl3N2O2S2/c25-14-6-8-15(9-7-14)29-23(31)21-16-3-1-2-4-20(16)33-22(21)28-24(29)32-12-19(30)13-5-10-17(26)18(27)11-13/h5-11H,1-4,12H2

InChIKey

CDVWRRUVFASDOM-UHFFFAOYSA-N

Compound name

3-(4-chlorophenyl)-2-[2-(3,4-dichlorophenyl)-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]+	534.98698	214.0
[M+Na]+	556.96892	225.8
[M-H]-	532.97242	221.6
[M+NH4]+	552.01352	223.8
[M+K]+	572.94286	217.4
[M+H-H2O]+	516.97696	207.8
[M+HCOO]-	578.97790	208.3
[M+CH3COO]-	592.99355	221.5
[M+Na-2H]-	554.95437	211.0
[M]+	533.97915	222.8
[M]-	533.98025	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.98698

214.0

[M+Na]+

556.96892

225.8

[M-H]-

532.97242

221.6

[M+NH4]+

552.01352

223.8

[M+K]+

572.94286

217.4

[M+H-H2O]+

516.97696

207.8

[M+HCOO]-

578.97790

208.3

[M+CH3COO]-

592.99355

221.5

[M+Na-2H]-

554.95437

211.0

[M]+

533.97915

222.8

[M]-

533.98025

222.8

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

618432-10-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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