CID 8271

Mephobarbital

Structural Information

Molecular Formula
C13H14N2O3
SMILES
CCC1(C(=O)NC(=O)N(C1=O)C)C2=CC=CC=C2
InChI
InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)
InChIKey
ALARQZQTBTVLJV-UHFFFAOYSA-N
Compound name
5-ethyl-1-methyl-5-phenyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

197
References

13994
Patents

246.10045 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.10773 154.0
[M+Na]+ 269.08967 162.9
[M-H]- 245.09317 157.0
[M+NH4]+ 264.13427 170.1
[M+K]+ 285.06361 159.0
[M+H-H2O]+ 229.09771 146.5
[M+HCOO]- 291.09865 171.4
[M+CH3COO]- 305.11430 190.9
[M+Na-2H]- 267.07512 157.7
[M]+ 246.09990 151.8
[M]- 246.10100 151.8
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