CID 6434965

5-(2-butenyl)-5-(1-methylbutyl)-2-thiobarbituric acid sodium salt

Structural Information

Molecular Formula
C13H20N2O2S
SMILES
CCCC(C)C1(C(=O)NC(=S)NC1=O)C/C=C/C
InChI
InChI=1S/C13H20N2O2S/c1-4-6-8-13(9(3)7-5-2)10(16)14-12(18)15-11(13)17/h4,6,9H,5,7-8H2,1-3H3,(H2,14,15,16,17,18)/b6-4+
InChIKey
KBYMVACFWWINMA-GQCTYLIASA-N
Compound name
5-[(E)-but-2-enyl]-5-pentan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.12454 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.13182 166.1
[M+Na]+ 291.11376 174.3
[M+NH4]+ 286.15836 172.4
[M+K]+ 307.08770 165.4
[M-H]- 267.11726 164.0
[M+Na-2H]- 289.09921 167.4
[M]+ 268.12399 166.8
[M]- 268.12509 166.8
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.

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No patent data available for this compound.