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]+ 261.072576 152.9
[M+Na]+ 283.054518 159.4
[M-H]- 259.058024 150.1
[M+NH4]+ 278.099123 168.3
[M+K]+ 299.028458 153.6
[M+H-H2O]+ 243.062560 148.1
[M+HCOO]- 305.063501 156.1
[M+CH3COO]- 319.079151 189.7
[M+Na-2H]- 281.039966 150.6
[M]+ 260.06475142 151.0
[M]- 260.06584858 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.