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]+ 207.03217 142.8
[M+Na]+ 229.01411 147.9
[M-H]- 205.01761 140.1
[M+NH4]+ 224.05871 160.1
[M+K]+ 244.98805 146.8
[M+H-H2O]+ 189.02215 137.8
[M+HCOO]- 251.02309 155.3
[M+CH3COO]- 265.03874 179.8
[M+Na-2H]- 226.99956 140.6
[M]+ 206.02434 145.2
[M]- 206.02544 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.