CID 44237340

3-(6'-methylthio)hexylmalic acid

Structural Information

Molecular Formula
C11H20O5S
SMILES
CSCCCCCCC(C(C(=O)O)O)C(=O)O
InChI
InChI=1S/C11H20O5S/c1-17-7-5-3-2-4-6-8(10(13)14)9(12)11(15)16/h8-9,12H,2-7H2,1H3,(H,13,14)(H,15,16)
InChIKey
LQQZHLHCFSCJCU-UHFFFAOYSA-N
Compound name
2-hydroxy-3-(6-methylsulfanylhexyl)butanedioic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

264.10315 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.11043 161.9
[M+Na]+ 287.09237 166.3
[M+NH4]+ 282.13697 165.6
[M+K]+ 303.06631 163.0
[M-H]- 263.09587 156.8
[M+Na-2H]- 285.07782 159.2
[M]+ 264.10260 160.8
[M]- 264.10370 160.8
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.