CID 3033404

Sodium 5-sec-butyl-5-(ethylthiomethyl)-2-thiobarbiturate

Structural Information

Molecular Formula
C11H18N2O2S2
SMILES
CCC(C)C1(C(=O)NC(=S)NC1=O)CSCC
InChI
InChI=1S/C11H18N2O2S2/c1-4-7(3)11(6-17-5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
InChIKey
LOVRFLJREPVWEZ-UHFFFAOYSA-N
Compound name
5-butan-2-yl-5-(ethylsulfanylmethyl)-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

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.08824 163.1
[M+Na]+ 297.07018 170.7
[M+NH4]+ 292.11478 170.1
[M+K]+ 313.04412 160.8
[M-H]- 273.07368 161.4
[M+Na-2H]- 295.05563 164.3
[M]+ 274.08041 164.4
[M]- 274.08151 164.4
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.