CID 19887795

Potassium 2-chloro-3-(benzyloxy)propionate

Structural Information

Molecular Formula

C₁₀H₁₁ClO₃

SMILES

C1=CC=C(C=C1)COCC(C(=O)O)Cl

InChI

InChI=1S/C10H11ClO3/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)

InChIKey

QEYBMJSQGBIRHS-UHFFFAOYSA-N

Compound name

2-chloro-3-phenylmethoxypropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 170
Patents: 214.03967 Da
Monoisotopic Mass: 1.8
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]+	215.04695	142.8
[M+Na]+	237.02889	149.9
[M-H]-	213.03239	144.9
[M+NH4]+	232.07349	161.4
[M+K]+	253.00283	146.7
[M+H-H2O]+	197.03693	138.0
[M+HCOO]-	259.03787	160.0
[M+CH3COO]-	273.05352	182.4
[M+Na-2H]-	235.01434	147.2
[M]+	214.03912	145.7
[M]-	214.04022	145.7

Literature stripe

literature stripe

Patent stripe

patents stripe