CID 4675622

Nitrocatechol

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C(=C1)O)O)[N+](=O)[O-]

InChI

InChI=1S/C6H5NO4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H

InChIKey

YHKWFDPEASWKFQ-UHFFFAOYSA-N

Compound name

3-nitrobenzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 46
References: 1394
Patents: 155.02185 Da
Monoisotopic Mass: 1.2
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]+	156.029126	124.9
[M+Na]+	178.011068	133.3
[M-H]-	154.014574	126.8
[M+NH4]+	173.055673	144.0
[M+K]+	193.985008	127.5
[M+H-H2O]+	138.019110	124.7
[M+HCOO]-	200.020051	149.1
[M+CH3COO]-	214.035701	164.3
[M+Na-2H]-	175.996516	133.4
[M]+	155.02130142	122.5
[M]-	155.02239858	122.5

Literature stripe

literature stripe

Patent stripe

patents stripe