CID 44237179

3-(5'-methylthio)pentylmalic acid

Structural Information

Molecular Formula
C10H18O5S
SMILES
CSCCCCCC(C(C(=O)O)O)C(=O)O
InChI
InChI=1S/C10H18O5S/c1-16-6-4-2-3-5-7(9(12)13)8(11)10(14)15/h7-8,11H,2-6H2,1H3,(H,12,13)(H,14,15)
InChIKey
YBISUHXEJDGADQ-UHFFFAOYSA-N
Compound name
2-hydroxy-3-(5-methylsulfanylpentyl)butanedioic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

250.0875 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.094776 157.9
[M+Na]+ 273.076718 160.9
[M-H]- 249.080224 153.0
[M+NH4]+ 268.121323 172.7
[M+K]+ 289.050658 158.9
[M+H-H2O]+ 233.084760 152.4
[M+HCOO]- 295.085701 167.7
[M+CH3COO]- 309.101351 187.1
[M+Na-2H]- 271.062166 153.7
[M]+ 250.08695142 160.2
[M]- 250.08804858 160.2
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.