CID 4168469

5-butyl-2-methyl-pyrimidine-4,6-diol

Structural Information

Molecular Formula

C₉H₁₄N₂O₂

SMILES

CCCCC1=C(N=C(NC1=O)C)O

InChI

InChI=1S/C9H14N2O2/c1-3-4-5-7-8(12)10-6(2)11-9(7)13/h3-5H2,1-2H3,(H2,10,11,12,13)

InChIKey

XXRJTAFWNLQUCI-UHFFFAOYSA-N

Compound name

5-butyl-4-hydroxy-2-methyl-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 182.10553 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]+	183.112806	139.3
[M+Na]+	205.094748	149.0
[M-H]-	181.098254	138.2
[M+NH4]+	200.139353	156.1
[M+K]+	221.068688	145.4
[M+H-H2O]+	165.102790	132.9
[M+HCOO]-	227.103731	158.9
[M+CH3COO]-	241.119381	178.3
[M+Na-2H]-	203.080196	144.4
[M]+	182.10498142	139.9
[M]-	182.10607858	139.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe