CID 135704114

5-butyl-6-methyl-4-pyrimidinol

Structural Information

Molecular Formula

C₉H₁₄N₂O

SMILES

CCCCC1=C(N=CNC1=O)C

InChI

InChI=1S/C9H14N2O/c1-3-4-5-8-7(2)10-6-11-9(8)12/h6H,3-5H2,1-2H3,(H,10,11,12)

InChIKey

XAQAKZIDZARSNZ-UHFFFAOYSA-N

Compound name

5-butyl-4-methyl-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 166.11061 Da
Monoisotopic Mass: 1.6
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]+	167.11789	135.5
[M+Na]+	189.09983	144.8
[M-H]-	165.10333	135.4
[M+NH4]+	184.14443	153.4
[M+K]+	205.07377	141.6
[M+H-H2O]+	149.10787	128.8
[M+HCOO]-	211.10881	156.4
[M+CH3COO]-	225.12446	177.5
[M+Na-2H]-	187.08528	141.9
[M]+	166.11006	136.1
[M]-	166.11116	136.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe