CID 49254

5-ethyl-5-(pentylthiomethyl)barbituric acid sodium salt

Structural Information

Molecular Formula
C12H20N2O3S
SMILES
CCCCCSCC1(C(=O)NC(=O)NC1=O)CC
InChI
InChI=1S/C12H20N2O3S/c1-3-5-6-7-18-8-12(4-2)9(15)13-11(17)14-10(12)16/h3-8H2,1-2H3,(H2,13,14,15,16,17)
InChIKey
GPTCMXLNCBJODE-UHFFFAOYSA-N
Compound name
5-ethyl-5-(pentylsulfanylmethyl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.11948 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.12676 161.0
[M+Na]+ 295.10870 167.2
[M-H]- 271.11220 158.3
[M+NH4]+ 290.15330 175.9
[M+K]+ 311.08264 162.4
[M+H-H2O]+ 255.11674 155.2
[M+HCOO]- 317.11768 170.5
[M+CH3COO]- 331.13333 192.2
[M+Na-2H]- 293.09415 160.4
[M]+ 272.11893 160.9
[M]- 272.12003 160.9
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

No patent data available for this compound.