CID 24212094

853331-56-3

Structural Information

Molecular Formula

C₁₀H₁₁ClO₃

SMILES

COC1=CC=CC(=C1Cl)CCC(=O)O

InChI

InChI=1S/C10H11ClO3/c1-14-8-4-2-3-7(10(8)11)5-6-9(12)13/h2-4H,5-6H2,1H3,(H,12,13)

InChIKey

FIOFIGKOEGZNIK-UHFFFAOYSA-N

Compound name

3-(2-chloro-3-methoxyphenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 214.03967 Da
Monoisotopic Mass: 2.3
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	141.5
[M+Na]+	237.02889	150.7
[M-H]-	213.03239	144.2
[M+NH4]+	232.07349	160.8
[M+K]+	253.00283	147.2
[M+H-H2O]+	197.03693	137.1
[M+HCOO]-	259.03787	159.7
[M+CH3COO]-	273.05352	183.9
[M+Na-2H]-	235.01434	145.8
[M]+	214.03912	145.8
[M]-	214.04022	145.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe