CID 5842

Allobarbital

Structural Information

Molecular Formula
C10H12N2O3
SMILES
C=CCC1(C(=O)NC(=O)NC1=O)CC=C
InChI
InChI=1S/C10H12N2O3/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14/h3-4H,1-2,5-6H2,(H2,11,12,13,14,15)
InChIKey
FDQGNLOWMMVRQL-UHFFFAOYSA-N
Compound name
5,5-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

23
References

10809
Patents

208.0848 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.092076 144.4
[M+Na]+ 231.074018 152.6
[M-H]- 207.077524 142.5
[M+NH4]+ 226.118623 161.4
[M+K]+ 247.047958 147.9
[M+H-H2O]+ 191.082060 139.0
[M+HCOO]- 253.083001 160.3
[M+CH3COO]- 267.098651 180.8
[M+Na-2H]- 229.059466 147.5
[M]+ 208.08425142 140.1
[M]- 208.08534858 140.1
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