CID 100019

3-sec-butyl-6-methyluracil

Structural Information

Molecular Formula

C₉H₁₄N₂O₂

SMILES

CCC(C)N1C(=O)C=C(NC1=O)C

InChI

InChI=1S/C9H14N2O2/c1-4-7(3)11-8(12)5-6(2)10-9(11)13/h5,7H,4H2,1-3H3,(H,10,13)

InChIKey

JXSCGNUFPLOCLH-UHFFFAOYSA-N

Compound name

3-butan-2-yl-6-methyl-1H-pyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 58
Patents: 182.10553 Da
Monoisotopic Mass: 0.9
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	137.1
[M+Na]+	205.094748	147.2
[M-H]-	181.098254	137.5
[M+NH4]+	200.139353	154.5
[M+K]+	221.068688	144.4
[M+H-H2O]+	165.102790	130.6
[M+HCOO]-	227.103731	157.4
[M+CH3COO]-	241.119381	180.9
[M+Na-2H]-	203.080196	141.5
[M]+	182.10498142	138.2
[M]-	182.10607858	138.2

Literature stripe

literature stripe

Patent stripe

patents stripe