CID 90509

5,5-dimethylbarbituric acid

Structural Information

Molecular Formula
C6H8N2O3
SMILES
CC1(C(=O)NC(=O)NC1=O)C
InChI
InChI=1S/C6H8N2O3/c1-6(2)3(9)7-5(11)8-4(6)10/h1-2H3,(H2,7,8,9,10,11)
InChIKey
LAOZSCRCYVBSJA-UHFFFAOYSA-N
Compound name
5,5-dimethyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

1004
Patents

156.0535 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.060776 129.8
[M+Na]+ 179.042718 139.1
[M-H]- 155.046224 128.6
[M+NH4]+ 174.087323 149.1
[M+K]+ 195.016658 136.6
[M+H-H2O]+ 139.050760 125.0
[M+HCOO]- 201.051701 146.6
[M+CH3COO]- 215.067351 170.3
[M+Na-2H]- 177.028166 134.9
[M]+ 156.05295142 125.4
[M]- 156.05404858 125.4
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