CID 1057

Pyrogallol

Structural Information

Molecular Formula

C₆H₆O₃

SMILES

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

InChI

InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H

InChIKey

WQGWDDDVZFFDIG-UHFFFAOYSA-N

Compound name

benzene-1,2,3-triol

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 1811
References: 50913
Patents: 126.03169 Da
Monoisotopic Mass: 0.5
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]+	127.03897	120.8
[M+Na]+	149.02091	133.1
[M+NH4]+	144.06551	128.7
[M+K]+	164.99485	128.6
[M-H]-	125.02441	121.3
[M+Na-2H]-	147.00636	126.8
[M]+	126.03114	122.5
[M]-	126.03224	122.5

Literature stripe

literature stripe

Patent stripe

patents stripe