CID 123131580

3-carboxy-8-(methylthio)-2-oxooctanoate

Structural Information

Molecular Formula
C10H16O5S
SMILES
CSCCCCCC(C(=O)C(=O)O)C(=O)O
InChI
InChI=1S/C10H16O5S/c1-16-6-4-2-3-5-7(9(12)13)8(11)10(14)15/h7H,2-6H2,1H3,(H,12,13)(H,14,15)
InChIKey
YOBCOUZBIFVTFN-UHFFFAOYSA-N
Compound name
2-(5-methylsulfanylpentyl)-3-oxobutanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

248.07184 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.07912 156.2
[M+Na]+ 271.06106 160.0
[M-H]- 247.06456 152.9
[M+NH4]+ 266.10566 171.8
[M+K]+ 287.03500 158.3
[M+H-H2O]+ 231.06910 150.6
[M+HCOO]- 293.07004 167.8
[M+CH3COO]- 307.08569 188.7
[M+Na-2H]- 269.04651 152.6
[M]+ 248.07129 159.7
[M]- 248.07239 159.7
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.