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]+ 213.086986 145.4
[M+Na]+ 235.068928 153.1
[M-H]- 211.072434 142.1
[M+NH4]+ 230.113533 161.4
[M+K]+ 251.042868 149.0
[M+H-H2O]+ 195.076970 140.1
[M+HCOO]- 257.077911 160.0
[M+CH3COO]- 271.093561 178.5
[M+Na-2H]- 233.054376 148.5
[M]+ 212.07916142 141.0
[M]- 212.08025858 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