CID 123131519

3-carboxy-7-(methylthio)-2-oxoheptanoate

Structural Information

Molecular Formula
C9H14O5S
SMILES
CSCCCCC(C(=O)C(=O)O)C(=O)O
InChI
InChI=1S/C9H14O5S/c1-15-5-3-2-4-6(8(11)12)7(10)9(13)14/h6H,2-5H2,1H3,(H,11,12)(H,13,14)
InChIKey
XXJZWLKRFPCKLB-UHFFFAOYSA-N
Compound name
2-(4-methylsulfanylbutyl)-3-oxobutanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

234.0562 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.06348 151.8
[M+Na]+ 257.04542 156.0
[M-H]- 233.04892 148.7
[M+NH4]+ 252.09002 167.9
[M+K]+ 273.01936 154.5
[M+H-H2O]+ 217.05346 146.4
[M+HCOO]- 279.05440 163.6
[M+CH3COO]- 293.07005 185.7
[M+Na-2H]- 255.03087 148.6
[M]+ 234.05565 154.9
[M]- 234.05675 154.9
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.