CID 123131573

3-carboxy-9-(methylthio)-2-oxononanoate

Structural Information

Molecular Formula
C11H18O5S
SMILES
CSCCCCCCC(C(=O)C(=O)O)C(=O)O
InChI
InChI=1S/C11H18O5S/c1-17-7-5-3-2-4-6-8(10(13)14)9(12)11(15)16/h8H,2-7H2,1H3,(H,13,14)(H,15,16)
InChIKey
PBYOKOGRHHZTHQ-UHFFFAOYSA-N
Compound name
2-(6-methylsulfanylhexyl)-3-oxobutanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

262.0875 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.09478 160.7
[M+Na]+ 285.07672 164.0
[M-H]- 261.08022 157.2
[M+NH4]+ 280.12132 175.7
[M+K]+ 301.05066 162.0
[M+H-H2O]+ 245.08476 154.9
[M+HCOO]- 307.08570 171.9
[M+CH3COO]- 321.10135 191.6
[M+Na-2H]- 283.06217 156.6
[M]+ 262.08695 164.6
[M]- 262.08805 164.6
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.