CID 44237165

3-(4'-methylthio)butylmalic acid

Structural Information

Molecular Formula
C9H16O5S
SMILES
CSCCCCC(C(C(=O)O)O)C(=O)O
InChI
InChI=1S/C9H16O5S/c1-15-5-3-2-4-6(8(11)12)7(10)9(13)14/h6-7,10H,2-5H2,1H3,(H,11,12)(H,13,14)
InChIKey
ZIZLDVKLMYVMNX-UHFFFAOYSA-N
Compound name
2-hydroxy-3-(4-methylsulfanylbutyl)butanedioic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

236.07184 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.07912 153.5
[M+Na]+ 259.06106 156.9
[M-H]- 235.06456 148.8
[M+NH4]+ 254.10566 168.8
[M+K]+ 275.03500 155.1
[M+H-H2O]+ 219.06910 148.1
[M+HCOO]- 281.07004 163.6
[M+CH3COO]- 295.08569 184.2
[M+Na-2H]- 257.04651 149.8
[M]+ 236.07129 155.4
[M]- 236.07239 155.4
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.