CID 3025551

5-hexyl-4-pyrimidinol

Structural Information

Molecular Formula

C₁₀H₁₆N₂O

SMILES

CCCCCCC1=CN=CNC1=O

InChI

InChI=1S/C10H16N2O/c1-2-3-4-5-6-9-7-11-8-12-10(9)13/h7-8H,2-6H2,1H3,(H,11,12,13)

InChIKey

CFEHYVITKCDTOF-UHFFFAOYSA-N

Compound name

5-hexyl-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 180.12627 Da
Monoisotopic Mass: 2.3
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]+	181.13355	140.3
[M+Na]+	203.11549	148.2
[M-H]-	179.11899	139.6
[M+NH4]+	198.16009	157.2
[M+K]+	219.08943	144.7
[M+H-H2O]+	163.12353	133.0
[M+HCOO]-	225.12447	160.8
[M+CH3COO]-	239.14012	179.4
[M+Na-2H]-	201.10094	146.9
[M]+	180.12572	140.9
[M]-	180.12682	140.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.