CID 135854969

6-methyl-5-pentyl-4-pyrimidinol

Structural Information

Molecular Formula

C₁₀H₁₆N₂O

SMILES

CCCCCC1=C(N=CNC1=O)C

InChI

InChI=1S/C10H16N2O/c1-3-4-5-6-9-8(2)11-7-12-10(9)13/h7H,3-6H2,1-2H3,(H,11,12,13)

InChIKey

RQAWBWFCGUGTGU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 180.12627 Da
Monoisotopic Mass: 2.1
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	140.1
[M+Na]+	203.11549	148.9
[M-H]-	179.11899	139.8
[M+NH4]+	198.16009	157.4
[M+K]+	219.08943	145.5
[M+H-H2O]+	163.12353	133.1
[M+HCOO]-	225.12447	160.6
[M+CH3COO]-	239.14012	180.6
[M+Na-2H]-	201.10094	145.9
[M]+	180.12572	141.1
[M]-	180.12682	141.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe