CID 43473

Sodium 5-ethyl-5-heptylbarbiturate

Structural Information

Molecular Formula
C13H22N2O3
SMILES
CCCCCCCC1(C(=O)NC(=O)NC1=O)CC
InChI
InChI=1S/C13H22N2O3/c1-3-5-6-7-8-9-13(4-2)10(16)14-12(18)15-11(13)17/h3-9H2,1-2H3,(H2,14,15,16,17,18)
InChIKey
FLJQERBDKWFELA-UHFFFAOYSA-N
Compound name
5-ethyl-5-heptyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

254.16304 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.17032 160.3
[M+Na]+ 277.15226 166.5
[M-H]- 253.15576 157.7
[M+NH4]+ 272.19686 175.5
[M+K]+ 293.12620 162.4
[M+H-H2O]+ 237.16030 154.1
[M+HCOO]- 299.16124 174.7
[M+CH3COO]- 313.17689 191.5
[M+Na-2H]- 275.13771 161.8
[M]+ 254.16249 158.4
[M]- 254.16359 158.4
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