CID 122581

2-formyl-3,5-dihydroxyphenyl benzoate

Structural Information

Molecular Formula

C₁₄H₁₀O₅

SMILES

C1=CC=C(C=C1)C(=O)OC2=CC(=CC(=C2C=O)O)O

InChI

InChI=1S/C14H10O5/c15-8-11-12(17)6-10(16)7-13(11)19-14(18)9-4-2-1-3-5-9/h1-8,16-17H

InChIKey

NQGFNZGQTUVDDL-UHFFFAOYSA-N

Compound name

(2-formyl-3,5-dihydroxyphenyl) benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 258.05283 Da
Monoisotopic Mass: 2.6
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]+	259.060106	153.5
[M+Na]+	281.042048	161.9
[M-H]-	257.045554	158.3
[M+NH4]+	276.086653	168.8
[M+K]+	297.015988	158.7
[M+H-H2O]+	241.050090	146.5
[M+HCOO]-	303.051031	175.2
[M+CH3COO]-	317.066681	189.6
[M+Na-2H]-	279.027496	157.4
[M]+	258.05228142	155.1
[M]-	258.05337858	155.1

Literature stripe

literature stripe

Patent stripe

patents stripe