CID 77533

3934-76-7

Structural Information

Molecular Formula

C₁₂H₁₀O₃

SMILES

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

InChI

InChI=1S/C12H10O3/c13-10-7-6-9(11(14)12(10)15)8-4-2-1-3-5-8/h1-7,13-15H

InChIKey

XRBNDLYHPCVYGC-UHFFFAOYSA-N

Compound name

4-phenylbenzene-1,2,3-triol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1811
Patents: 202.06299 Da
Monoisotopic Mass: 2.5
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]+	203.070266	141.0
[M+Na]+	225.052208	149.9
[M-H]-	201.055714	144.7
[M+NH4]+	220.096813	158.4
[M+K]+	241.026148	145.6
[M+H-H2O]+	185.060250	135.1
[M+HCOO]-	247.061191	162.2
[M+CH3COO]-	261.076841	178.1
[M+Na-2H]-	223.037656	146.6
[M]+	202.06244142	139.3
[M]-	202.06353858	139.3

Literature stripe

literature stripe

Patent stripe

patents stripe