CID 17292

5-ethylbarbituric acid

Structural Information

Molecular Formula

C₆H₈N₂O₃

SMILES

CCC1C(=O)NC(=O)NC1=O

InChI

InChI=1S/C6H8N2O3/c1-2-3-4(9)7-6(11)8-5(3)10/h3H,2H2,1H3,(H2,7,8,9,10,11)

InChIKey

FMTLDVACNZDTQL-UHFFFAOYSA-N

Compound name

5-ethyl-1,3-diazinane-2,4,6-trione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 880
Patents: 156.0535 Da
Monoisotopic Mass: -0.3
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]+	157.060776	131.3
[M+Na]+	179.042718	139.6
[M-H]-	155.046224	129.6
[M+NH4]+	174.087323	148.4
[M+K]+	195.016658	136.8
[M+H-H2O]+	139.050760	125.3
[M+HCOO]-	201.051701	148.0
[M+CH3COO]-	215.067351	170.7
[M+Na-2H]-	177.028166	134.9
[M]+	156.05295142	126.5
[M]-	156.05404858	126.5

Literature stripe

literature stripe

Patent stripe

patents stripe