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 147.3
[M+Na]+ 243.02976 151.9
[M-H]- 219.03326 144.4
[M+NH4]+ 238.07436 164.0
[M+K]+ 259.00370 150.7
[M+H-H2O]+ 203.03780 142.1
[M+HCOO]- 265.03874 159.5
[M+CH3COO]- 279.05439 182.7
[M+Na-2H]- 241.01521 144.6
[M]+ 220.03999 150.1
[M]- 220.04109 150.1
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.