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 152.9
[M+Na]+ 283.05452 159.4
[M-H]- 259.05802 150.1
[M+NH4]+ 278.09912 168.3
[M+K]+ 299.02846 153.6
[M+H-H2O]+ 243.06256 148.1
[M+HCOO]- 305.06350 156.1
[M+CH3COO]- 319.07915 189.7
[M+Na-2H]- 281.03997 150.6
[M]+ 260.06475 151.0
[M]- 260.06585 151.0
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.