CID 151880795

2352665-49-5

Structural Information

Molecular Formula
C6H12O3S
SMILES
CC(C(C(=O)OC)O)SC
InChI
InChI=1S/C6H12O3S/c1-4(10-3)5(7)6(8)9-2/h4-5,7H,1-3H3
InChIKey
SORCBXXRKLOEED-UHFFFAOYSA-N
Compound name
methyl 2-hydroxy-3-methylsulfanylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

164.05072 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.05800 134.6
[M+Na]+ 187.03994 140.7
[M-H]- 163.04344 133.7
[M+NH4]+ 182.08454 155.0
[M+K]+ 203.01388 140.6
[M+H-H2O]+ 147.04798 129.9
[M+HCOO]- 209.04892 149.2
[M+CH3COO]- 223.06457 175.3
[M+Na-2H]- 185.02539 134.2
[M]+ 164.05017 137.7
[M]- 164.05127 137.7
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.