CID 96897

5-(sec-pentyl)barbituric acid

Structural Information

Molecular Formula

C₉H₁₄N₂O₃

SMILES

CCCC(C)C1C(=O)NC(=O)NC1=O

InChI

InChI=1S/C9H14N2O3/c1-3-4-5(2)6-7(12)10-9(14)11-8(6)13/h5-6H,3-4H2,1-2H3,(H2,10,11,12,13,14)

InChIKey

QSELDKYOARDOCZ-UHFFFAOYSA-N

Compound name

5-pentan-2-yl-1,3-diazinane-2,4,6-trione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 198.10045 Da
Monoisotopic Mass: 1.1
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]+	199.107726	144.4
[M+Na]+	221.089668	151.2
[M-H]-	197.093174	142.3
[M+NH4]+	216.134273	159.8
[M+K]+	237.063608	148.2
[M+H-H2O]+	181.097710	138.1
[M+HCOO]-	243.098651	159.1
[M+CH3COO]-	257.114301	180.8
[M+Na-2H]-	219.075116	145.3
[M]+	198.09990142	140.1
[M]-	198.10099858	140.1

Literature stripe

literature stripe

Patent stripe

patents stripe