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 162.3
[M+Na]+ 287.09237 164.8
[M-H]- 263.09587 157.2
[M+NH4]+ 282.13697 176.5
[M+K]+ 303.06631 162.6
[M+H-H2O]+ 247.10041 156.6
[M+HCOO]- 309.10135 171.8
[M+CH3COO]- 323.11700 190.1
[M+Na-2H]- 285.07782 157.6
[M]+ 264.10260 164.9
[M]- 264.10370 164.9
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.