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

53
Patents

236.11609 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.12337 155.1
[M+Na]+ 259.10531 166.0
[M+NH4]+ 254.14991 161.3
[M+K]+ 275.07925 158.8
[M-H]- 235.10881 153.6
[M+Na-2H]- 257.09076 158.0
[M]+ 236.11554 156.0
[M]- 236.11664 156.0
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

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