CID 4564855

579511-01-6

Structural Information

Molecular Formula

C₁₄H₁₂O₃

SMILES

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

InChI

InChI=1S/C14H12O3/c1-17-14(16)11-7-5-10(6-8-11)12-3-2-4-13(15)9-12/h2-9,15H,1H3

InChIKey

LIQIQAWUDHGWSL-UHFFFAOYSA-N

Compound name

methyl 4-(3-hydroxyphenyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 228.07864 Da
Monoisotopic Mass: 3.1
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]+	229.08592	148.6
[M+Na]+	251.06786	156.7
[M-H]-	227.07136	154.6
[M+NH4]+	246.11246	166.0
[M+K]+	267.04180	153.6
[M+H-H2O]+	211.07590	141.7
[M+HCOO]-	273.07684	171.4
[M+CH3COO]-	287.09249	187.2
[M+Na-2H]-	249.05331	153.7
[M]+	228.07809	149.6
[M]-	228.07919	149.6

Literature stripe

literature stripe

Patent stripe

patents stripe