CID 49260

Barbituric acid, 5-ethyl-5-(6-phenylhexyl)-, sodium salt

Structural Information

Molecular Formula
C18H24N2O3
SMILES
CCC1(C(=O)NC(=O)NC1=O)CCCCCCC2=CC=CC=C2
InChI
InChI=1S/C18H24N2O3/c1-2-18(15(21)19-17(23)20-16(18)22)13-9-4-3-6-10-14-11-7-5-8-12-14/h5,7-8,11-12H,2-4,6,9-10,13H2,1H3,(H2,19,20,21,22,23)
InChIKey
FWFQTSYSHZMDRG-UHFFFAOYSA-N
Compound name
5-ethyl-5-(6-phenylhexyl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.17868 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.185956 177.1
[M+Na]+ 339.167898 182.4
[M-H]- 315.171404 177.3
[M+NH4]+ 334.212503 189.2
[M+K]+ 355.141838 176.4
[M+H-H2O]+ 299.175940 168.6
[M+HCOO]- 361.176881 191.3
[M+CH3COO]- 375.192531 202.3
[M+Na-2H]- 337.153346 178.3
[M]+ 316.17813142 174.3
[M]- 316.17922858 174.3
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.