CID 10261421

Methyl 2-hydroxy-4-(methylsulfanyl)butanoate

Structural Information

Molecular Formula
C6H12O3S
SMILES
COC(=O)C(CCSC)O
InChI
InChI=1S/C6H12O3S/c1-9-6(8)5(7)3-4-10-2/h5,7H,3-4H2,1-2H3
InChIKey
ZNICVDUAZVFBFJ-UHFFFAOYSA-N
Compound name
methyl 2-hydroxy-4-methylsulfanylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

131
Patents

164.05072 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.057996 134.6
[M+Na]+ 187.039938 141.0
[M-H]- 163.043444 133.6
[M+NH4]+ 182.084543 155.0
[M+K]+ 203.013878 140.4
[M+H-H2O]+ 147.047980 129.8
[M+HCOO]- 209.048921 150.2
[M+CH3COO]- 223.064571 174.4
[M+Na-2H]- 185.025386 135.3
[M]+ 164.05017142 138.3
[M]- 164.05126858 138.3
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