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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	165.057996	135.0
[M+Na]+	187.039938	140.8
[M-H]-	163.043444	132.5
[M+NH4]+	182.084543	154.5
[M+K]+	203.013878	139.2
[M+H-H2O]+	147.047980	130.3
[M+HCOO]-	209.048921	149.0
[M+CH3COO]-	223.064571	172.5
[M+Na-2H]-	185.025386	135.2
[M]+	164.05017142	136.8
[M]-	164.05126858	136.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.