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

10
Annotation Hits: 1816
References: 78459
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]+	127.038966	120.4
[M+Na]+	149.020908	129.7
[M-H]-	125.024414	121.1
[M+NH4]+	144.065513	141.1
[M+K]+	164.994848	127.4
[M+H-H2O]+	109.028950	116.2
[M+HCOO]-	171.029891	142.2
[M+CH3COO]-	185.045541	162.8
[M+Na-2H]-	147.006356	127.4
[M]+	126.03114142	118.8
[M]-	126.03223858	118.8

Literature stripe

literature stripe

Patent stripe

patents stripe