CID 123131526

2-[2-(methylsulfanyl)ethyl]-3-oxobutanedioate

Structural Information

Molecular Formula
C7H10O5S
SMILES
CSCCC(C(=O)C(=O)O)C(=O)O
InChI
InChI=1S/C7H10O5S/c1-13-3-2-4(6(9)10)5(8)7(11)12/h4H,2-3H2,1H3,(H,9,10)(H,11,12)
InChIKey
FPILONYMVKSPJW-UHFFFAOYSA-N
Compound name
2-(2-methylsulfanylethyl)-3-oxobutanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

206.02489 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.032166 142.8
[M+Na]+ 229.014108 147.9
[M-H]- 205.017614 140.1
[M+NH4]+ 224.058713 160.1
[M+K]+ 244.988048 146.8
[M+H-H2O]+ 189.022150 137.8
[M+HCOO]- 251.023091 155.3
[M+CH3COO]- 265.038741 179.8
[M+Na-2H]- 226.999556 140.6
[M]+ 206.02434142 145.2
[M]- 206.02543858 145.2
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.