2-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-3-(4-chlorophenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3h)-one (C24H18BrClN2O2S2)

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)Br

InChI

InChI=1S/C24H18BrClN2O2S2/c25-15-7-5-14(6-8-15)19(29)13-31-24-27-22-21(18-3-1-2-4-20(18)32-22)23(30)28(24)17-11-9-16(26)10-12-17/h5-12H,1-4,13H2

InChIKey

ZSUQKEBPGTYWNV-UHFFFAOYSA-N

Compound name

2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(4-chlorophenyl)-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]+	544.975416	199.9
[M+Na]+	566.957358	214.4
[M-H]-	542.960864	211.5
[M+NH4]+	562.001963	212.9
[M+K]+	582.931298	199.7
[M+H-H2O]+	526.965400	200.6
[M+HCOO]-	588.966341	203.3
[M+CH3COO]-	602.981991	211.2
[M+Na-2H]-	564.942806	201.7
[M]+	543.96759142	225.0
[M]-	543.96868858	225.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.975416

199.9

[M+Na]+

566.957358

214.4

[M-H]-

542.960864

211.5

[M+NH4]+

562.001963

212.9

[M+K]+

582.931298

199.7

[M+H-H2O]+

526.965400

200.6

[M+HCOO]-

588.966341

203.3

[M+CH3COO]-

602.981991

211.2

[M+Na-2H]-

564.942806

201.7

[M]+

543.96759142

225.0

[M]-

543.96868858

225.0

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

2-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-3-(4-chlorophenyl)-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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