CID 44237173

3-(7'-methylthio)heptylmalic acid

Structural Information

Molecular Formula
C12H22O5S
SMILES
CSCCCCCCCC(C(C(=O)O)O)C(=O)O
InChI
InChI=1S/C12H22O5S/c1-18-8-6-4-2-3-5-7-9(11(14)15)10(13)12(16)17/h9-10,13H,2-8H2,1H3,(H,14,15)(H,16,17)
InChIKey
SXLJFGXGVBWOOB-UHFFFAOYSA-N
Compound name
2-hydroxy-3-(7-methylsulfanylheptyl)butanedioic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

278.1188 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.12608 166.6
[M+Na]+ 301.10802 168.8
[M-H]- 277.11152 161.4
[M+NH4]+ 296.15262 180.3
[M+K]+ 317.08196 166.3
[M+H-H2O]+ 261.11606 160.8
[M+HCOO]- 323.11700 175.8
[M+CH3COO]- 337.13265 193.0
[M+Na-2H]- 299.09347 161.6
[M]+ 278.11825 169.7
[M]- 278.11935 169.7
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.