CID 53807

Brn 5051044

Structural Information

Molecular Formula

C₁₅H₁₃ClO₃

SMILES

COC1=C(C=CC=C1C2=CC=C(C=C2)Cl)CC(=O)O

InChI

InChI=1S/C15H13ClO3/c1-19-15-11(9-14(17)18)3-2-4-13(15)10-5-7-12(16)8-6-10/h2-8H,9H2,1H3,(H,17,18)

InChIKey

JVGIKDMRIDPNHJ-UHFFFAOYSA-N

Compound name

2-[3-(4-chlorophenyl)-2-methoxyphenyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 276.05533 Da
Monoisotopic Mass: 3.6
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]+	277.062606	158.4
[M+Na]+	299.044548	167.6
[M-H]-	275.048054	164.3
[M+NH4]+	294.089153	174.9
[M+K]+	315.018488	162.5
[M+H-H2O]+	259.052590	152.2
[M+HCOO]-	321.053531	176.3
[M+CH3COO]-	335.069181	195.8
[M+Na-2H]-	297.029996	161.8
[M]+	276.05478142	162.4
[M]-	276.05587858	162.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.