CID 3806

Juglone

Structural Information

Molecular Formula

C₁₀H₆O₃

SMILES

C1=CC2=C(C(=O)C=CC2=O)C(=C1)O

InChI

InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H

InChIKey

KQPYUDDGWXQXHS-UHFFFAOYSA-N

Compound name

5-hydroxynaphthalene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 433
References: 7446
Patents: 174.0317 Da
Monoisotopic Mass: 1.9
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]+	175.038976	130.0
[M+Na]+	197.020918	140.3
[M-H]-	173.024424	134.1
[M+NH4]+	192.065523	151.1
[M+K]+	212.994858	137.2
[M+H-H2O]+	157.028960	124.9
[M+HCOO]-	219.029901	152.3
[M+CH3COO]-	233.045551	177.4
[M+Na-2H]-	195.006366	137.6
[M]+	174.03115142	129.9
[M]-	174.03224858	129.9

Literature stripe

literature stripe

Patent stripe

patents stripe