CID 12880

Dimethylallobarbital

Structural Information

Molecular Formula
C12H16N2O3
SMILES
CN1C(=O)C(C(=O)N(C1=O)C)(CC=C)CC=C
InChI
InChI=1S/C12H16N2O3/c1-5-7-12(8-6-2)9(15)13(3)11(17)14(4)10(12)16/h5-6H,1-2,7-8H2,3-4H3
InChIKey
MCTNRBUJWLUDJG-UHFFFAOYSA-N
Compound name
1,3-dimethyl-5,5-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

34
Patents

236.11609 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.123366 147.9
[M+Na]+ 259.105308 157.9
[M-H]- 235.108814 149.2
[M+NH4]+ 254.149913 165.8
[M+K]+ 275.079248 154.7
[M+H-H2O]+ 219.113350 142.4
[M+HCOO]- 281.114291 166.2
[M+CH3COO]- 295.129941 194.3
[M+Na-2H]- 257.090756 150.0
[M]+ 236.11554142 148.9
[M]- 236.11663858 148.9
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