CID 12847

1,3-dimethylbarbital

Structural Information

Molecular Formula
C10H16N2O3
SMILES
CCC1(C(=O)N(C(=O)N(C1=O)C)C)CC
InChI
InChI=1S/C10H16N2O3/c1-5-10(6-2)7(13)11(3)9(15)12(4)8(10)14/h5-6H2,1-4H3
InChIKey
RGLAXEITJXZVAN-UHFFFAOYSA-N
Compound name
5,5-diethyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

54
Patents

212.11609 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.123366 142.4
[M+Na]+ 235.105308 152.7
[M-H]- 211.108814 144.0
[M+NH4]+ 230.149913 161.5
[M+K]+ 251.079248 151.2
[M+H-H2O]+ 195.113350 137.1
[M+HCOO]- 257.114291 160.9
[M+CH3COO]- 271.129941 190.0
[M+Na-2H]- 233.090756 145.5
[M]+ 212.11554142 144.1
[M]- 212.11663858 144.1
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