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 153.4
[M+Na]+ 263.13662 161.3
[M-H]- 239.14012 153.0
[M+NH4]+ 258.18122 170.3
[M+K]+ 279.11056 158.9
[M+H-H2O]+ 223.14466 147.8
[M+HCOO]- 285.14560 168.8
[M+CH3COO]- 299.16125 193.1
[M+Na-2H]- 261.12207 154.3
[M]+ 240.14685 152.9
[M]- 240.14795 152.9
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