CID 13276

1-cyclohexyl-5-ethylbarbituric acid

Structural Information

Molecular Formula

C₁₂H₁₈N₂O₃

SMILES

CCC1C(=O)NC(=O)N(C1=O)C2CCCCC2

InChI

InChI=1S/C12H18N2O3/c1-2-9-10(15)13-12(17)14(11(9)16)8-6-4-3-5-7-8/h8-9H,2-7H2,1H3,(H,13,15,17)

InChIKey

WCCUCVYMWMWXAG-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 423
Patents: 238.13174 Da
Monoisotopic Mass: 2.0
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]+	239.13902	156.7
[M+Na]+	261.12096	166.6
[M+NH4]+	256.16556	162.7
[M+K]+	277.09490	161.4
[M-H]-	237.12446	157.4
[M+Na-2H]-	259.10641	159.2
[M]+	238.13119	157.8
[M]-	238.13229	157.8

Literature stripe

literature stripe

Patent stripe

patents stripe