CID 2294

Barbital

Structural Information

Molecular Formula
C8H12N2O3
SMILES
CCC1(C(=O)NC(=O)NC1=O)CC
InChI
InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)
InChIKey
FTOAOBMCPZCFFF-UHFFFAOYSA-N
Compound name
5,5-diethyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

1493
References

28192
Patents

184.0848 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.092076 138.6
[M+Na]+ 207.074018 147.0
[M-H]- 183.077524 137.0
[M+NH4]+ 202.118623 156.7
[M+K]+ 223.047958 144.1
[M+H-H2O]+ 167.082060 133.4
[M+HCOO]- 229.083001 154.7
[M+CH3COO]- 243.098651 176.4
[M+Na-2H]- 205.059466 142.6
[M]+ 184.08425142 134.9
[M]- 184.08534858 134.9
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