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

0
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 145.4
[M+Na]+ 235.06893 153.1
[M-H]- 211.07243 142.1
[M+NH4]+ 230.11353 161.4
[M+K]+ 251.04287 149.0
[M+H-H2O]+ 195.07697 140.1
[M+HCOO]- 257.07791 160.0
[M+CH3COO]- 271.09356 178.5
[M+Na-2H]- 233.05438 148.5
[M]+ 212.07916 141.0
[M]- 212.08026 141.0
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