CID 24883455

2-(3-methylthiopropyl)malic acid

Structural Information

Molecular Formula
C8H14O5S
SMILES
CSCCCC(CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C8H14O5S/c1-14-4-2-3-8(13,7(11)12)5-6(9)10/h13H,2-5H2,1H3,(H,9,10)(H,11,12)
InChIKey
WLOKFRZXOVZGIN-UHFFFAOYSA-N
Compound name
2-hydroxy-2-(3-methylsulfanylpropyl)butanedioic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

69
Patents

222.0562 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.06348 148.9
[M+Na]+ 245.04542 153.7
[M-H]- 221.04892 144.6
[M+NH4]+ 240.09002 165.1
[M+K]+ 261.01936 151.5
[M+H-H2O]+ 205.05346 144.2
[M+HCOO]- 267.05440 160.0
[M+CH3COO]- 281.07005 179.6
[M+Na-2H]- 243.03087 148.9
[M]+ 222.05565 151.2
[M]- 222.05675 151.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe