CID 3025641

1,3,5-triallylbarbituric acid

Structural Information

Molecular Formula
C13H16N2O3
SMILES
C=CCC1C(=O)N(C(=O)N(C1=O)CC=C)CC=C
InChI
InChI=1S/C13H16N2O3/c1-4-7-10-11(16)14(8-5-2)13(18)15(9-6-3)12(10)17/h4-6,10H,1-3,7-9H2
InChIKey
RFKSGQUJJHKFML-UHFFFAOYSA-N
Compound name
1,3,5-tris(prop-2-enyl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

248.11609 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.12337 153.9
[M+Na]+ 271.10531 162.9
[M-H]- 247.10881 154.6
[M+NH4]+ 266.14991 169.1
[M+K]+ 287.07925 158.3
[M+H-H2O]+ 231.11335 147.1
[M+HCOO]- 293.11429 171.9
[M+CH3COO]- 307.12994 197.1
[M+Na-2H]- 269.09076 154.0
[M]+ 248.11554 154.2
[M]- 248.11664 154.2
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