CID 6455

Probarbital

Structural Information

Molecular Formula
C9H14N2O3
SMILES
CCC1(C(=O)NC(=O)NC1=O)C(C)C
InChI
InChI=1S/C9H14N2O3/c1-4-9(5(2)3)6(12)10-8(14)11-7(9)13/h5H,4H2,1-3H3,(H2,10,11,12,13,14)
InChIKey
HHLXJTDUHFBYAU-UHFFFAOYSA-N
Compound name
5-ethyl-5-propan-2-yl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

600
Patents

198.10045 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.10773 142.7
[M+Na]+ 221.08967 150.4
[M-H]- 197.09317 141.0
[M+NH4]+ 216.13427 160.2
[M+K]+ 237.06361 147.8
[M+H-H2O]+ 181.09771 137.5
[M+HCOO]- 243.09865 157.5
[M+CH3COO]- 257.11430 180.3
[M+Na-2H]- 219.07512 145.1
[M]+ 198.09990 138.8
[M]- 198.10100 138.8
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