CID 3033297

5-ethyl-5-phenyl-2-thiobarbituric acid sodium salt

Structural Information

Molecular Formula
C12H12N2O2S
SMILES
CCC1(C(=O)NC(=S)NC1=O)C2=CC=CC=C2
InChI
InChI=1S/C12H12N2O2S/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)
InChIKey
GHHFRPRCYQNNDL-UHFFFAOYSA-N
Compound name
5-ethyl-5-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

25
Patents

248.06195 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.06923 154.0
[M+Na]+ 271.05117 162.2
[M-H]- 247.05467 155.3
[M+NH4]+ 266.09577 169.7
[M+K]+ 287.02511 156.0
[M+H-H2O]+ 231.05921 147.4
[M+HCOO]- 293.06015 165.0
[M+CH3COO]- 307.07580 185.8
[M+Na-2H]- 269.03662 155.6
[M]+ 248.06140 150.1
[M]- 248.06250 150.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe