CID 23821

1,3-dimethyl-5-isopropylbarbituric acid

Structural Information

Molecular Formula

C₉H₁₄N₂O₃

SMILES

CC(C)C1C(=O)N(C(=O)N(C1=O)C)C

InChI

InChI=1S/C9H14N2O3/c1-5(2)6-7(12)10(3)9(14)11(4)8(6)13/h5-6H,1-4H3

InChIKey

UDOOPVQAORZPMV-UHFFFAOYSA-N

Compound name

1,3-dimethyl-5-propan-2-yl-1,3-diazinane-2,4,6-trione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 198.10045 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]+	199.10773	144.2
[M+Na]+	221.08967	155.1
[M+NH4]+	216.13427	149.9
[M+K]+	237.06361	151.2
[M-H]-	197.09317	143.1
[M+Na-2H]-	219.07512	146.0
[M]+	198.09990	145.0
[M]-	198.10100	145.0

Literature stripe

literature stripe

Patent stripe

patents stripe