CID 48174

1,5,5-triallylbarbituric acid

Structural Information

Molecular Formula
C13H16N2O3
SMILES
C=CCC1(C(=O)NC(=O)N(C1=O)CC=C)CC=C
InChI
InChI=1S/C13H16N2O3/c1-4-7-13(8-5-2)10(16)14-12(18)15(9-6-3)11(13)17/h4-6H,1-3,7-9H2,(H,14,16,18)
InChIKey
DHSLSLIRVCUYNP-UHFFFAOYSA-N
Compound name
1,5,5-tris(prop-2-enyl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

248.11609 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.12337 153.4
[M+Na]+ 271.10531 161.9
[M-H]- 247.10881 152.7
[M+NH4]+ 266.14991 169.7
[M+K]+ 287.07925 156.9
[M+H-H2O]+ 231.11335 147.6
[M+HCOO]- 293.11429 170.0
[M+CH3COO]- 307.12994 192.8
[M+Na-2H]- 269.09076 155.1
[M]+ 248.11554 151.8
[M]- 248.11664 151.8
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.