CID 27002

Barbituric acid, 5-benzyl-1,3-dimethyl-

Structural Information

Molecular Formula
C13H14N2O3
SMILES
CN1C(=O)C(C(=O)N(C1=O)C)CC2=CC=CC=C2
InChI
InChI=1S/C13H14N2O3/c1-14-11(16)10(12(17)15(2)13(14)18)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3
InChIKey
JOBKZALYQYGIAA-UHFFFAOYSA-N
Compound name
5-benzyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

57
Patents

246.10045 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.107726 153.9
[M+Na]+ 269.089668 163.3
[M-H]- 245.093174 158.3
[M+NH4]+ 264.134273 169.0
[M+K]+ 285.063608 159.8
[M+H-H2O]+ 229.097710 145.7
[M+HCOO]- 291.098651 172.8
[M+CH3COO]- 305.114301 195.1
[M+Na-2H]- 267.075116 156.1
[M]+ 246.09990142 153.6
[M]- 246.10099858 153.6
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

patents stripe