CID 92176584

153443-17-5

Structural Information

Molecular Formula
C6H12O3S
SMILES
CSCC[C@H](CC(=O)O)O
InChI
InChI=1S/C6H12O3S/c1-10-3-2-5(7)4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/t5-/m1/s1
InChIKey
GSKBRSYYWPTGJO-RXMQYKEDSA-N
Compound name
(3S)-3-hydroxy-5-methylsulfanylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

164.05072 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.05800 135.0
[M+Na]+ 187.03994 140.8
[M-H]- 163.04344 132.5
[M+NH4]+ 182.08454 154.5
[M+K]+ 203.01388 139.2
[M+H-H2O]+ 147.04798 130.3
[M+HCOO]- 209.04892 149.0
[M+CH3COO]- 223.06457 172.5
[M+Na-2H]- 185.02539 135.2
[M]+ 164.05017 136.8
[M]- 164.05127 136.8
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.