CID 3033428

5-isobutyl-5-(methylthiomethyl)-2-thiobarbituric acid sodium salt

Structural Information

Molecular Formula
C10H16N2O2S2
SMILES
CC(C)CC1(C(=O)NC(=S)NC1=O)CSC
InChI
InChI=1S/C10H16N2O2S2/c1-6(2)4-10(5-16-3)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)
InChIKey
KTXRKOSYXVWACC-UHFFFAOYSA-N
Compound name
5-(2-methylpropyl)-5-(methylsulfanylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.0653 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.07258 159.2
[M+Na]+ 283.05452 167.0
[M+NH4]+ 278.09912 166.3
[M+K]+ 299.02846 157.3
[M-H]- 259.05802 157.5
[M+Na-2H]- 281.03997 160.6
[M]+ 260.06475 160.5
[M]- 260.06585 160.5
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.