CID 91980094

3-tert-butyl-6-methyl-5h-pyrimidine-2,4-dione

Structural Information

Molecular Formula

C₉H₁₄N₂O₂

SMILES

CC1=NC(=O)N(C(=O)C1)C(C)(C)C

InChI

InChI=1S/C9H14N2O2/c1-6-5-7(12)11(8(13)10-6)9(2,3)4/h5H2,1-4H3

InChIKey

KUQBTPCRPPXHNK-UHFFFAOYSA-N

Compound name

3-tert-butyl-6-methyl-5H-pyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 182.10553 Da
Monoisotopic Mass: 0.6
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]+	183.112806	139.4
[M+Na]+	205.094748	148.7
[M-H]-	181.098254	140.8
[M+NH4]+	200.139353	157.5
[M+K]+	221.068688	147.3
[M+H-H2O]+	165.102790	133.4
[M+HCOO]-	227.103731	157.7
[M+CH3COO]-	241.119381	182.9
[M+Na-2H]-	203.080196	144.4
[M]+	182.10498142	139.6
[M]-	182.10607858	139.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.