CID 3025547

5-butyl-4-pyrimidinol

Structural Information

Molecular Formula

C₈H₁₂N₂O

SMILES

CCCCC1=CN=CNC1=O

InChI

InChI=1S/C8H12N2O/c1-2-3-4-7-5-9-6-10-8(7)11/h5-6H,2-4H2,1H3,(H,9,10,11)

InChIKey

XDCIBZVFAIWWIE-UHFFFAOYSA-N

Compound name

5-butyl-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 152.09496 Da
Monoisotopic Mass: 1.2
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]+	153.10224	131.2
[M+Na]+	175.08418	139.9
[M-H]-	151.08768	130.9
[M+NH4]+	170.12878	149.3
[M+K]+	191.05812	137.0
[M+H-H2O]+	135.09222	124.4
[M+HCOO]-	197.09316	152.4
[M+CH3COO]-	211.10881	173.4
[M+Na-2H]-	173.06963	138.8
[M]+	152.09441	131.0
[M]-	152.09551	131.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe