CID 3033295

Sodium phenethylethyl thiobarbiturate

Structural Information

Molecular Formula
C14H16N2O2S
SMILES
CCC1(C(=O)NC(=S)NC1=O)CCC2=CC=CC=C2
InChI
InChI=1S/C14H16N2O2S/c1-2-14(9-8-10-6-4-3-5-7-10)11(17)15-13(19)16-12(14)18/h3-7H,2,8-9H2,1H3,(H2,15,16,17,18,19)
InChIKey
ADGPOOKVXFWMDP-UHFFFAOYSA-N
Compound name
5-ethyl-5-(2-phenylethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

276.09326 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.100536 162.2
[M+Na]+ 299.082478 169.5
[M-H]- 275.085984 163.1
[M+NH4]+ 294.127083 176.8
[M+K]+ 315.056418 162.9
[M+H-H2O]+ 259.090520 155.3
[M+HCOO]- 321.091461 172.6
[M+CH3COO]- 335.107111 191.8
[M+Na-2H]- 297.067926 163.0
[M]+ 276.09271142 159.0
[M]- 276.09380858 159.0
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.