CID 22679883

925005-02-3

Structural Information

Molecular Formula

C₁₄H₁₁ClO₃

SMILES

CC1=C(C=CC(=C1)OC2=CC=C(C=C2)C(=O)O)Cl

InChI

InChI=1S/C14H11ClO3/c1-9-8-12(6-7-13(9)15)18-11-4-2-10(3-5-11)14(16)17/h2-8H,1H3,(H,16,17)

InChIKey

VWWOQOMNFSOVPN-UHFFFAOYSA-N

Compound name

4-(4-chloro-3-methylphenoxy)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 262.03967 Da
Monoisotopic Mass: 4.0
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]+	263.04695	153.6
[M+Na]+	285.02889	163.3
[M-H]-	261.03239	159.7
[M+NH4]+	280.07349	170.8
[M+K]+	301.00283	158.5
[M+H-H2O]+	245.03693	147.7
[M+HCOO]-	307.03787	171.9
[M+CH3COO]-	321.05352	192.9
[M+Na-2H]-	283.01434	157.6
[M]+	262.03912	157.3
[M]-	262.04022	157.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe