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]+ 237.123366 153.1
[M+Na]+ 259.105308 160.2
[M-H]- 235.108814 150.9
[M+NH4]+ 254.149913 168.9
[M+K]+ 275.079248 155.7
[M+H-H2O]+ 219.113350 147.6
[M+HCOO]- 281.114291 167.3
[M+CH3COO]- 295.129941 187.1
[M+Na-2H]- 257.090756 154.0
[M]+ 236.11554142 148.8
[M]- 236.11663858 148.8
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