CID 13622

3-methoxycatechol

Structural Information

Molecular Formula

C₇H₈O₃

SMILES

COC1=CC=CC(=C1O)O

InChI

InChI=1S/C7H8O3/c1-10-6-4-2-3-5(8)7(6)9/h2-4,8-9H,1H3

InChIKey

LPYUENQFPVNPHY-UHFFFAOYSA-N

Compound name

3-methoxybenzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 27
References: 3655
Patents: 140.04735 Da
Monoisotopic Mass: 0.8
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]+	141.054626	124.2
[M+Na]+	163.036568	133.4
[M-H]-	139.040074	126.1
[M+NH4]+	158.081173	145.0
[M+K]+	179.010508	131.8
[M+H-H2O]+	123.044610	119.6
[M+HCOO]-	185.045551	147.2
[M+CH3COO]-	199.061201	168.4
[M+Na-2H]-	161.022016	131.2
[M]+	140.04680142	124.8
[M]-	140.04789858	124.8

Literature stripe

literature stripe

Patent stripe

patents stripe