CID 5836631

5-(2-butenyl)-5-propyl-2-thiobarbituric acid sodium salt

Structural Information

Molecular Formula
C11H16N2O2S
SMILES
CCCC1(C(=O)NC(=S)NC1=O)C/C=C/C
InChI
InChI=1S/C11H16N2O2S/c1-3-5-7-11(6-4-2)8(14)12-10(16)13-9(11)15/h3,5H,4,6-7H2,1-2H3,(H2,12,13,14,15,16)/b5-3+
InChIKey
DASWMKWTPHZQNX-HWKANZROSA-N
Compound name
5-[(E)-but-2-enyl]-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.09325 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.10053 153.1
[M+Na]+ 263.08247 160.4
[M-H]- 239.08597 150.8
[M+NH4]+ 258.12707 169.5
[M+K]+ 279.05641 154.7
[M+H-H2O]+ 223.09051 147.8
[M+HCOO]- 285.09145 163.0
[M+CH3COO]- 299.10710 185.6
[M+Na-2H]- 261.06792 152.8
[M]+ 240.09270 150.5
[M]- 240.09380 150.5
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.