CID 7019277

86728-85-0

Structural Information

Molecular Formula

C₆H₁₁ClO₃

SMILES

CCOC(=O)C[C@@H](CCl)O

InChI

InChI=1S/C6H11ClO3/c1-2-10-6(9)3-5(8)4-7/h5,8H,2-4H2,1H3/t5-/m0/s1

InChIKey

ZAJNMXDBJKCCAT-YFKPBYRVSA-N

Compound name

ethyl (3S)-4-chloro-3-hydroxybutanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 50
References: 1081
Patents: 166.03967 Da
Monoisotopic Mass: 0.4
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]+	167.046946	132.1
[M+Na]+	189.028888	139.6
[M-H]-	165.032394	131.1
[M+NH4]+	184.073493	153.0
[M+K]+	205.002828	138.0
[M+H-H2O]+	149.036930	128.8
[M+HCOO]-	211.037871	149.0
[M+CH3COO]-	225.053521	174.4
[M+Na-2H]-	187.014336	135.9
[M]+	166.03912142	135.6
[M]-	166.04021858	135.6

Literature stripe

literature stripe

Patent stripe

patents stripe