CID 3033345

1,5-dimethyl-5-(1-cyclohexenyl)-2-thiobarbituric acid sodium salt

Structural Information

Molecular Formula
C12H16N2O2S
SMILES
CC1(C(=O)NC(=S)N(C1=O)C)C2=CCCCC2
InChI
InChI=1S/C12H16N2O2S/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)
InChIKey
NJNWLKGRTSAJLS-UHFFFAOYSA-N
Compound name
5-(cyclohexen-1-yl)-1,5-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

252.09325 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.10053 158.5
[M+Na]+ 275.08247 169.3
[M+NH4]+ 270.12707 166.9
[M+K]+ 291.05641 159.7
[M-H]- 251.08597 160.0
[M+Na-2H]- 273.06792 163.4
[M]+ 252.09270 160.8
[M]- 252.09380 160.8
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

No patent data available for this compound.