CID 95239

Barbituric acid, 5-ethyl-5-(2-hydroxyethyl)-

Structural Information

Molecular Formula
C8H12N2O4
SMILES
CCC1(C(=O)NC(=O)NC1=O)CCO
InChI
InChI=1S/C8H12N2O4/c1-2-8(3-4-11)5(12)9-7(14)10-6(8)13/h11H,2-4H2,1H3,(H2,9,10,12,13,14)
InChIKey
YMTYASPTCHULMT-UHFFFAOYSA-N
Compound name
5-ethyl-5-(2-hydroxyethyl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

200.07971 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.08699 142.4
[M+Na]+ 223.06893 150.3
[M-H]- 199.07243 139.3
[M+NH4]+ 218.11353 159.0
[M+K]+ 239.04287 147.0
[M+H-H2O]+ 183.07697 137.2
[M+HCOO]- 245.07791 157.2
[M+CH3COO]- 259.09356 176.3
[M+Na-2H]- 221.05438 146.0
[M]+ 200.07916 138.4
[M]- 200.08026 138.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.