CID 94288

3'-hydroxypentobarbital

Structural Information

Molecular Formula
C11H18N2O4
SMILES
CCC1(C(=O)NC(=O)NC1=O)C(C)CC(C)O
InChI
InChI=1S/C11H18N2O4/c1-4-11(6(2)5-7(3)14)8(15)12-10(17)13-9(11)16/h6-7,14H,4-5H2,1-3H3,(H2,12,13,15,16,17)
InChIKey
XYOPMDJVSWQZTM-UHFFFAOYSA-N
Compound name
5-ethyl-5-(4-hydroxypentan-2-yl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

13
Patents

242.12666 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.133936 154.8
[M+Na]+ 265.115878 160.9
[M-H]- 241.119384 151.4
[M+NH4]+ 260.160483 169.6
[M+K]+ 281.089818 158.1
[M+H-H2O]+ 225.123920 149.6
[M+HCOO]- 287.124861 166.6
[M+CH3COO]- 301.140511 187.2
[M+Na-2H]- 263.101326 154.6
[M]+ 242.12611142 150.6
[M]- 242.12720858 150.6
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