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]+ 277.11043 165.1
[M+Na]+ 299.09237 168.0
[M-H]- 275.09587 161.4
[M+NH4]+ 294.13697 179.5
[M+K]+ 315.06631 165.8
[M+H-H2O]+ 259.10041 159.1
[M+HCOO]- 321.10135 176.0
[M+CH3COO]- 335.11700 194.6
[M+Na-2H]- 297.07782 160.5
[M]+ 276.10260 169.3
[M]- 276.10370 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.