CID 129045727

2095393-16-9

Structural Information

Molecular Formula

C₁₄H₁₁ClO₃

SMILES

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

InChI

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

InChIKey

TWXYQSYVQCCLNM-UHFFFAOYSA-N

Compound name

methyl 2-chloro-4-phenoxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 78
Patents: 262.03967 Da
Monoisotopic Mass: 3.9
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	154.1
[M+Na]+	285.02889	163.4
[M-H]-	261.03239	161.2
[M+NH4]+	280.07349	171.7
[M+K]+	301.00283	159.3
[M+H-H2O]+	245.03693	147.6
[M+HCOO]-	307.03787	173.9
[M+CH3COO]-	321.05352	193.5
[M+Na-2H]-	283.01434	159.2
[M]+	262.03912	159.2
[M]-	262.04022	159.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe