CID 2816855

Ccg-242213

Structural Information

Molecular Formula

C₁₉H₁₄N₂O₂S

SMILES

CC1=CC=C(C=C1)N2C(=O)C3=C(NC2=O)SC(=C3)C4=CC=CC=C4

InChI

InChI=1S/C19H14N2O2S/c1-12-7-9-14(10-8-12)21-18(22)15-11-16(13-5-3-2-4-6-13)24-17(15)20-19(21)23/h2-11H,1H3,(H,20,23)

InChIKey

GELYFXAYKMEYIN-UHFFFAOYSA-N

Compound name

3-(4-methylphenyl)-6-phenyl-1H-thieno[2,3-d]pyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 334.0776 Da
Monoisotopic Mass: 4.2
XlogP (predicted)

Profile

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]+	335.084876	176.7
[M+Na]+	357.066818	189.9
[M-H]-	333.070324	185.5
[M+NH4]+	352.111423	191.0
[M+K]+	373.040758	181.7
[M+H-H2O]+	317.074860	168.4
[M+HCOO]-	379.075801	194.5
[M+CH3COO]-	393.091451	188.9
[M+Na-2H]-	355.052266	178.9
[M]+	334.07705142	181.0
[M]-	334.07814858	181.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.