CID 4377704

Ethyl 4-chloro-3-hydroxybutanoate

Structural Information

Molecular Formula

C₆H₁₁ClO₃

SMILES

CCOC(=O)CC(CCl)O

InChI

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

InChIKey

ZAJNMXDBJKCCAT-UHFFFAOYSA-N

Compound name

ethyl 4-chloro-3-hydroxybutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 50
References: 1035
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]+	167.04695	132.1
[M+Na]+	189.02889	139.6
[M-H]-	165.03239	131.1
[M+NH4]+	184.07349	153.0
[M+K]+	205.00283	138.0
[M+H-H2O]+	149.03693	128.8
[M+HCOO]-	211.03787	149.0
[M+CH3COO]-	225.05352	174.4
[M+Na-2H]-	187.01434	135.9
[M]+	166.03912	135.6
[M]-	166.04022	135.6

Literature stripe

literature stripe

Patent stripe

patents stripe