CID 42472

N-methylpentobarbital

Structural Information

Molecular Formula
C12H20N2O3
SMILES
CCCC(C)C1(C(=O)NC(=O)N(C1=O)C)CC
InChI
InChI=1S/C12H20N2O3/c1-5-7-8(3)12(6-2)9(15)13-11(17)14(4)10(12)16/h8H,5-7H2,1-4H3,(H,13,15,17)
InChIKey
OIIGBIYLGSWNKY-UHFFFAOYSA-N
Compound name
5-ethyl-1-methyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

240.1474 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.15468 157.3
[M+Na]+ 263.13662 166.8
[M+NH4]+ 258.18122 163.5
[M+K]+ 279.11056 160.7
[M-H]- 239.14012 155.4
[M+Na-2H]- 261.12207 159.6
[M]+ 240.14685 157.8
[M]- 240.14795 157.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe