CID 289

Pyrocatechol

Structural Information

Molecular Formula

C₆H₆O₂

SMILES

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

InChI

InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H

InChIKey

YCIMNLLNPGFGHC-UHFFFAOYSA-N

Compound name

benzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 5683
References: 118811
Patents: 110.03678 Da
Monoisotopic Mass: 0.9
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]+	111.04406	117.5
[M+Na]+	133.02600	130.5
[M+NH4]+	128.07060	126.4
[M+K]+	148.99994	124.9
[M-H]-	109.02950	119.0
[M+Na-2H]-	131.01145	124.8
[M]+	110.03623	119.7
[M]-	110.03733	119.7

Literature stripe

literature stripe

Patent stripe

patents stripe