CID 15095647

Schembl278268

Structural Information

Molecular Formula

C₁₃H₁₂O₃

SMILES

C1=CC(=CC=C1CC2=CC(=C(C=C2)O)O)O

InChI

InChI=1S/C13H12O3/c14-11-4-1-9(2-5-11)7-10-3-6-12(15)13(16)8-10/h1-6,8,14-16H,7H2

InChIKey

BGWGAENLWCOYKC-UHFFFAOYSA-N

Compound name

4-[(4-hydroxyphenyl)methyl]benzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 216.07864 Da
Monoisotopic Mass: 1.3
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]+	217.085916	145.6
[M+Na]+	239.067858	154.0
[M-H]-	215.071364	149.1
[M+NH4]+	234.112463	162.4
[M+K]+	255.041798	149.5
[M+H-H2O]+	199.075900	139.4
[M+HCOO]-	261.076841	166.5
[M+CH3COO]-	275.092491	181.2
[M+Na-2H]-	237.053306	150.7
[M]+	216.07809142	144.3
[M]-	216.07918858	144.3

Literature stripe

literature stripe

Patent stripe

patents stripe