CID 101534

Tetrabarbital

Structural Information

Molecular Formula
C12H20N2O3
SMILES
CCCC(CC)C1(C(=O)NC(=O)NC1=O)CC
InChI
InChI=1S/C12H20N2O3/c1-4-7-8(5-2)12(6-3)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17)
InChIKey
ZLUNGGZJSQDFPH-UHFFFAOYSA-N
Compound name
5-ethyl-5-hexan-3-yl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

279
Patents

240.1474 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.15468 155.8
[M+Na]+ 263.13662 162.2
[M-H]- 239.14012 153.5
[M+NH4]+ 258.18122 171.6
[M+K]+ 279.11056 158.9
[M+H-H2O]+ 223.14466 150.0
[M+HCOO]- 285.14560 169.6
[M+CH3COO]- 299.16125 189.4
[M+Na-2H]- 261.12207 156.7
[M]+ 240.14685 153.0
[M]- 240.14795 153.0
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