CID 592713

17432-97-2

Structural Information

Molecular Formula

C₈H₁₂N₂O₂

SMILES

CC(C)(C)C1=CNC(=O)NC1=O

InChI

InChI=1S/C8H12N2O2/c1-8(2,3)5-4-9-7(12)10-6(5)11/h4H,1-3H3,(H2,9,10,11,12)

InChIKey

FFVVCDOCJNTZKL-UHFFFAOYSA-N

Compound name

5-tert-butyl-1H-pyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 56
Patents: 168.08987 Da
Monoisotopic Mass: 0.7
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]+	169.097146	135.1
[M+Na]+	191.079088	145.1
[M-H]-	167.082594	134.3
[M+NH4]+	186.123693	152.3
[M+K]+	207.053028	141.5
[M+H-H2O]+	151.087130	129.4
[M+HCOO]-	213.088071	153.6
[M+CH3COO]-	227.103721	172.9
[M+Na-2H]-	189.064536	142.1
[M]+	168.08932142	133.6
[M]-	168.09041858	133.6

Literature stripe

literature stripe

Patent stripe

patents stripe