PubChemLite - 2,3-dihydro-3,6-diphenyl-5-(4-bromobenzoylmethyl)thio-2-thioxothiazolo[4,5-d]pyrimidine-7(6h)-one (C25H16BrN3O2S3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)N2C3=C(C(=O)N(C(=N3)SCC(=O)C4=CC=C(C=C4)Br)C5=CC=CC=C5)SC2=S

InChI

InChI=1S/C25H16BrN3O2S3/c26-17-13-11-16(12-14-17)20(30)15-33-24-27-22-21(23(31)29(24)19-9-5-2-6-10-19)34-25(32)28(22)18-7-3-1-4-8-18/h1-14H,15H2

InChIKey

SHQWIIONAKJPTK-UHFFFAOYSA-N

Compound name

5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3,6-diphenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-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]+	565.96608	194.6
[M+Na]+	587.94802	210.6
[M-H]-	563.95152	206.9
[M+NH4]+	582.99262	204.0
[M+K]+	603.92196	194.1
[M+H-H2O]+	547.95606	195.4
[M+HCOO]-	609.95700	200.6
[M+CH3COO]-	623.97265	205.9
[M+Na-2H]-	585.93347	198.1
[M]+	564.95825	217.7
[M]-	564.95935	217.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.96608

194.6

[M+Na]+

587.94802

210.6

[M-H]-

563.95152

206.9

[M+NH4]+

582.99262

204.0

[M+K]+

603.92196

194.1

[M+H-H2O]+

547.95606

195.4

[M+HCOO]-

609.95700

200.6

[M+CH3COO]-

623.97265

205.9

[M+Na-2H]-

585.93347

198.1

[M]+

564.95825

217.7

[M]-

564.95935

217.7

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

2,3-dihydro-3,6-diphenyl-5-(4-bromobenzoylmethyl)thio-2-thioxothiazolo[4,5-d]pyrimidine-7(6h)-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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