CID 123131564

3-carboxy-6-(methylthio)-2-oxohexanoate

Structural Information

Molecular Formula
C8H12O5S
SMILES
CSCCCC(C(=O)C(=O)O)C(=O)O
InChI
InChI=1S/C8H12O5S/c1-14-4-2-3-5(7(10)11)6(9)8(12)13/h5H,2-4H2,1H3,(H,10,11)(H,12,13)
InChIKey
WRGKTDWHJSBCJR-UHFFFAOYSA-N
Compound name
2-(3-methylsulfanylpropyl)-3-oxobutanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

220.04054 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.04782 148.8
[M+Na]+ 243.02976 154.3
[M+NH4]+ 238.07436 153.0
[M+K]+ 259.00370 151.3
[M-H]- 219.03326 144.0
[M+Na-2H]- 241.01521 147.2
[M]+ 220.03999 148.0
[M]- 220.04109 148.0
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.