CID 44237293

3-(3'-methylthio)propylmalic acid

Structural Information

Molecular Formula
C8H14O5S
SMILES
CSCCCC(C(C(=O)O)O)C(=O)O
InChI
InChI=1S/C8H14O5S/c1-14-4-2-3-5(7(10)11)6(9)8(12)13/h5-6,9H,2-4H2,1H3,(H,10,11)(H,12,13)
InChIKey
SQXVIIOPMYSNCP-UHFFFAOYSA-N
Compound name
2-hydroxy-3-(3-methylsulfanylpropyl)butanedioic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2
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 149.0
[M+Na]+ 245.04542 152.9
[M-H]- 221.04892 144.6
[M+NH4]+ 240.09002 165.0
[M+K]+ 261.01936 151.4
[M+H-H2O]+ 205.05346 143.9
[M+HCOO]- 267.05440 159.5
[M+CH3COO]- 281.07005 181.2
[M+Na-2H]- 243.03087 145.8
[M]+ 222.05565 150.6
[M]- 222.05675 150.6
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

patents stripe