CID 142764296

Schembl28809346

Structural Information

Molecular Formula

C₁₃H₁₀O₅

SMILES

C1=CC=C(C=C1)OC2=CC(=CC(=C2O)O)C(=O)O

InChI

InChI=1S/C13H10O5/c14-10-6-8(13(16)17)7-11(12(10)15)18-9-4-2-1-3-5-9/h1-7,14-15H,(H,16,17)

InChIKey

YPWGIWPRHRLHNC-UHFFFAOYSA-N

Compound name

3,4-dihydroxy-5-phenoxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 246.05283 Da
Monoisotopic Mass: 2.3
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]+	247.060106	150.3
[M+Na]+	269.042048	158.4
[M-H]-	245.045554	153.9
[M+NH4]+	264.086653	165.5
[M+K]+	285.015988	155.2
[M+H-H2O]+	229.050090	143.7
[M+HCOO]-	291.051031	170.7
[M+CH3COO]-	305.066681	185.8
[M+Na-2H]-	267.027496	154.3
[M]+	246.05228142	150.6
[M]-	246.05337858	150.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe