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]+ 251.09478 157.9
[M+Na]+ 273.07672 160.9
[M-H]- 249.08022 153.0
[M+NH4]+ 268.12132 172.7
[M+K]+ 289.05066 158.9
[M+H-H2O]+ 233.08476 152.4
[M+HCOO]- 295.08570 167.7
[M+CH3COO]- 309.10135 187.1
[M+Na-2H]- 271.06217 153.7
[M]+ 250.08695 160.2
[M]- 250.08805 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.