CID 57584

5-allyl-5-(3-methyl-2-butenyl)barbituric acid

Structural Information

Molecular Formula
C12H16N2O3
SMILES
CC(=CCC1(C(=O)NC(=O)NC1=O)CC=C)C
InChI
InChI=1S/C12H16N2O3/c1-4-6-12(7-5-8(2)3)9(15)13-11(17)14-10(12)16/h4-5H,1,6-7H2,2-3H3,(H2,13,14,15,16,17)
InChIKey
BNOBTNJZZKICRW-UHFFFAOYSA-N
Compound name
5-(3-methylbut-2-enyl)-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

236.11609 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.12337 156.7
[M+Na]+ 259.10531 165.4
[M+NH4]+ 254.14991 162.0
[M+K]+ 275.07925 159.1
[M-H]- 235.10881 153.7
[M+Na-2H]- 257.09076 158.4
[M]+ 236.11554 156.6
[M]- 236.11664 156.6
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