CID 48806

5-ethyl-1-methyl-5-pentylbarbituric acid

Structural Information

Molecular Formula
C12H20N2O3
SMILES
CCCCCC1(C(=O)NC(=O)N(C1=O)C)CC
InChI
InChI=1S/C12H20N2O3/c1-4-6-7-8-12(5-2)9(15)13-11(17)14(3)10(12)16/h4-8H2,1-3H3,(H,13,15,17)
InChIKey
DUPZNDCBOXOYQN-UHFFFAOYSA-N
Compound name
5-ethyl-1-methyl-5-pentyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.1474 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.15468 153.9
[M+Na]+ 263.13662 161.9
[M-H]- 239.14012 153.3
[M+NH4]+ 258.18122 170.8
[M+K]+ 279.11056 159.0
[M+H-H2O]+ 223.14466 148.0
[M+HCOO]- 285.14560 170.2
[M+CH3COO]- 299.16125 192.2
[M+Na-2H]- 261.12207 155.9
[M]+ 240.14685 154.0
[M]- 240.14795 154.0
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

No patent data available for this compound.