CID 39878

51028-92-3

Structural Information

Molecular Formula

C₁₆H₁₆O₃

SMILES

CC1=CC=C(C=C1)C2=CC(=CC(=C2)CC(=O)O)OC

InChI

InChI=1S/C16H16O3/c1-11-3-5-13(6-4-11)14-7-12(9-16(17)18)8-15(10-14)19-2/h3-8,10H,9H2,1-2H3,(H,17,18)

InChIKey

XFYRRXPNORLDHG-UHFFFAOYSA-N

Compound name

2-[3-methoxy-5-(4-methylphenyl)phenyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 256.10995 Da
Monoisotopic Mass: 3.3
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]+	257.11723	157.2
[M+Na]+	279.09917	165.2
[M-H]-	255.10267	163.1
[M+NH4]+	274.14377	173.6
[M+K]+	295.07311	161.7
[M+H-H2O]+	239.10721	150.1
[M+HCOO]-	301.10815	179.3
[M+CH3COO]-	315.12380	195.1
[M+Na-2H]-	277.08462	160.5
[M]+	256.10940	159.3
[M]-	256.11050	159.3

Literature stripe

literature stripe

Patent stripe

patents stripe