CID 49229

Sodium 5-(butylthiomethyl)-5-ethylbarbiturate

Structural Information

Molecular Formula
C12H20N2O3S
SMILES
CCCCSCC1(C(=O)NC(=O)N(C1=O)C)CC
InChI
InChI=1S/C12H20N2O3S/c1-4-6-7-18-8-12(5-2)9(15)13-11(17)14(3)10(12)16/h4-8H2,1-3H3,(H,13,15,17)
InChIKey
WBAJTZNYTILDDB-UHFFFAOYSA-N
Compound name
5-(butylsulfanylmethyl)-5-ethyl-1-methyl-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

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.12676 165.5
[M+Na]+ 295.10870 174.6
[M+NH4]+ 290.15330 172.1
[M+K]+ 311.08264 165.6
[M-H]- 271.11220 163.9
[M+Na-2H]- 293.09415 167.4
[M]+ 272.11893 166.6
[M]- 272.12003 166.6
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.