CID 123131586

3-carboxy-10-(methylthio)-2-oxodecanoate

Structural Information

Molecular Formula
C12H20O5S
SMILES
CSCCCCCCCC(C(=O)C(=O)O)C(=O)O
InChI
InChI=1S/C12H20O5S/c1-18-8-6-4-2-3-5-7-9(11(14)15)10(13)12(16)17/h9H,2-8H2,1H3,(H,14,15)(H,16,17)
InChIKey
UKHZBTWECWUVPH-UHFFFAOYSA-N
Compound name
2-(7-methylsulfanylheptyl)-3-oxobutanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

276.10315 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.110426 165.1
[M+Na]+ 299.092368 168.0
[M-H]- 275.095874 161.4
[M+NH4]+ 294.136973 179.5
[M+K]+ 315.066308 165.8
[M+H-H2O]+ 259.100410 159.1
[M+HCOO]- 321.101351 176.0
[M+CH3COO]- 335.117001 194.6
[M+Na-2H]- 297.077816 160.5
[M]+ 276.10260142 169.3
[M]- 276.10369858 169.3
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.