CID 2822249

Oprea1_510592

Structural Information

Molecular Formula

C₁₈H₁₉N₃O₂S

SMILES

CC(C)(C)C1=CSC(=N1)C2=CN(C(=O)N(C2=O)C)C3=CC=CC=C3

InChI

InChI=1S/C18H19N3O2S/c1-18(2,3)14-11-24-15(19-14)13-10-21(12-8-6-5-7-9-12)17(23)20(4)16(13)22/h5-11H,1-4H3

InChIKey

RJQBMBPNLYFNQF-UHFFFAOYSA-N

Compound name

5-(4-tert-butyl-1,3-thiazol-2-yl)-3-methyl-1-phenylpyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 0
Patents: 341.1198 Da
Monoisotopic Mass: 3.4
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]+	342.127076	181.7
[M+Na]+	364.109018	193.7
[M-H]-	340.112524	189.4
[M+NH4]+	359.153623	194.3
[M+K]+	380.082958	187.5
[M+H-H2O]+	324.117060	173.0
[M+HCOO]-	386.118001	197.2
[M+CH3COO]-	400.133651	209.7
[M+Na-2H]-	362.094466	181.5
[M]+	341.11925142	187.0
[M]-	341.12034858	187.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.