CID 213231

5-allyl-5-(2-hydroxyethyl)barbituric acid

Structural Information

Molecular Formula
C9H12N2O4
SMILES
C=CCC1(C(=O)NC(=O)NC1=O)CCO
InChI
InChI=1S/C9H12N2O4/c1-2-3-9(4-5-12)6(13)10-8(15)11-7(9)14/h2,12H,1,3-5H2,(H2,10,11,13,14,15)
InChIKey
LLGXXHFNCLUONI-UHFFFAOYSA-N
Compound name
5-(2-hydroxyethyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

212.07971 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.08699 147.9
[M+Na]+ 235.06893 156.4
[M+NH4]+ 230.11353 153.1
[M+K]+ 251.04287 151.0
[M-H]- 211.07243 144.4
[M+Na-2H]- 233.05438 149.7
[M]+ 212.07916 147.6
[M]- 212.08026 147.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe