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 153.1
[M+Na]+ 259.10531 160.2
[M-H]- 235.10881 150.9
[M+NH4]+ 254.14991 168.9
[M+K]+ 275.07925 155.7
[M+H-H2O]+ 219.11335 147.6
[M+HCOO]- 281.11429 167.3
[M+CH3COO]- 295.12994 187.1
[M+Na-2H]- 257.09076 154.0
[M]+ 236.11554 148.8
[M]- 236.11664 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