CID 69213

2,5-dihydroxy-1,4-benzoquinone

Structural Information

Molecular Formula

C₆H₄O₄

SMILES

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

InChI

InChI=1S/C6H4O4/c7-3-1-4(8)6(10)2-5(3)9/h1-2,7,10H

InChIKey

QFSYADJLNBHAKO-UHFFFAOYSA-N

Compound name

2,5-dihydroxycyclohexa-2,5-diene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 12
References: 1886
Patents: 140.01096 Da
Monoisotopic Mass: -0.3
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]+	141.018236	120.7
[M+Na]+	163.000178	130.8
[M-H]-	139.003684	122.8
[M+NH4]+	158.044783	141.5
[M+K]+	178.974118	129.0
[M+H-H2O]+	123.008220	116.5
[M+HCOO]-	185.009161	143.1
[M+CH3COO]-	199.024811	167.4
[M+Na-2H]-	160.985626	126.7
[M]+	140.01041142	120.0
[M]-	140.01150858	120.0

Literature stripe

literature stripe

Patent stripe

patents stripe