CID 81065

3-tert-butyl-6-methyluracil

Structural Information

Molecular Formula

C₉H₁₄N₂O₂

SMILES

CC1=CC(=O)N(C(=O)N1)C(C)(C)C

InChI

InChI=1S/C9H14N2O2/c1-6-5-7(12)11(8(13)10-6)9(2,3)4/h5H,1-4H3,(H,10,13)

InChIKey

ZXURPSNWUDKNAH-UHFFFAOYSA-N

Compound name

3-tert-butyl-6-methyl-1H-pyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 9
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	138.0
[M+Na]+	205.094748	148.9
[M-H]-	181.098254	138.8
[M+NH4]+	200.139353	155.6
[M+K]+	221.068688	146.1
[M+H-H2O]+	165.102790	132.2
[M+HCOO]-	227.103731	157.7
[M+CH3COO]-	241.119381	179.7
[M+Na-2H]-	203.080196	144.3
[M]+	182.10498142	139.2
[M]-	182.10607858	139.2

Literature stripe

literature stripe

Patent stripe

patents stripe