CID 49305

5-isopropenyl-5-methylbarbituric acid

Structural Information

Molecular Formula
C8H10N2O3
SMILES
CC(=C)C1(C(=O)NC(=O)NC1=O)C
InChI
InChI=1S/C8H10N2O3/c1-4(2)8(3)5(11)9-7(13)10-6(8)12/h1H2,2-3H3,(H2,9,10,11,12,13)
InChIKey
BHCOBDVPTWTVBT-UHFFFAOYSA-N
Compound name
5-methyl-5-prop-1-en-2-yl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

182.06914 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.07642 136.8
[M+Na]+ 205.05836 145.3
[M-H]- 181.06186 135.3
[M+NH4]+ 200.10296 154.8
[M+K]+ 221.03230 142.3
[M+H-H2O]+ 165.06640 131.9
[M+HCOO]- 227.06734 152.1
[M+CH3COO]- 241.08299 176.5
[M+Na-2H]- 203.04381 139.7
[M]+ 182.06859 131.8
[M]- 182.06969 131.8
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

No patent data available for this compound.