CID 3033426

Sodium 5-(ethylthiomethyl)-5-isobutyl-2-thiobarbiturate

Structural Information

Molecular Formula
C11H18N2O2S2
SMILES
CCSCC1(C(=O)NC(=S)NC1=O)CC(C)C
InChI
InChI=1S/C11H18N2O2S2/c1-4-17-6-11(5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
InChIKey
WJNDIWHRAIHNNU-UHFFFAOYSA-N
Compound name
5-(ethylsulfanylmethyl)-5-(2-methylpropyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.08096 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.088236 156.8
[M+Na]+ 297.070178 162.9
[M-H]- 273.073684 153.8
[M+NH4]+ 292.114783 171.7
[M+K]+ 313.044118 156.8
[M+H-H2O]+ 257.078220 151.8
[M+HCOO]- 319.079161 159.7
[M+CH3COO]- 333.094811 192.6
[M+Na-2H]- 295.055626 154.1
[M]+ 274.08041142 155.2
[M]- 274.08150858 155.2
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.