CID 135502019

3438-49-1

Structural Information

Molecular Formula

C₈H₁₂N₂O

SMILES

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

InChI

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

InChIKey

HPQRLELYJOCYDQ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 116
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	132.1
[M+Na]+	175.08418	144.9
[M+NH4]+	170.12878	139.5
[M+K]+	191.05812	139.7
[M-H]-	151.08768	132.0
[M+Na-2H]-	173.06963	138.7
[M]+	152.09441	133.9
[M]-	152.09551	133.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe