CID 67764

3-fluorocatechol

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C6H5FO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H

InChIKey

DXOSJQLIRGXWCF-UHFFFAOYSA-N

Compound name

3-fluorobenzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 12
References: 1205
Patents: 128.02736 Da
Monoisotopic Mass: 1.6
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]+	129.034636	119.0
[M+Na]+	151.016578	128.8
[M-H]-	127.020084	119.7
[M+NH4]+	146.061183	140.3
[M+K]+	166.990518	126.4
[M+H-H2O]+	111.024620	113.9
[M+HCOO]-	173.025561	141.0
[M+CH3COO]-	187.041211	166.0
[M+Na-2H]-	149.002026	126.0
[M]+	128.02681142	116.6
[M]-	128.02790858	116.6

Literature stripe

literature stripe

Patent stripe

patents stripe