CID 12258917

42351-88-2

Structural Information

Molecular Formula

C₈H₁₂N₂O

SMILES

CC(C)(C)C1=NC=CC(=O)N1

InChI

InChI=1S/C8H12N2O/c1-8(2,3)7-9-5-4-6(11)10-7/h4-5H,1-3H3,(H,9,10,11)

InChIKey

PHJLZBIRORCZFZ-UHFFFAOYSA-N

Compound name

2-tert-butyl-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 92
Patents: 152.09496 Da
Monoisotopic Mass: 1.0
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]+	153.10224	132.2
[M+Na]+	175.08418	141.5
[M-H]-	151.08768	132.3
[M+NH4]+	170.12878	150.5
[M+K]+	191.05812	138.9
[M+H-H2O]+	135.09222	126.1
[M+HCOO]-	197.09316	151.8
[M+CH3COO]-	211.10881	173.0
[M+Na-2H]-	173.06963	140.4
[M]+	152.09441	131.4
[M]-	152.09551	131.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe