CID 46173720

P-benzosemiquinone

Structural Information

Molecular Formula

C₆H₅O₂

SMILES

C1=CC(=CC=C1O)[O]

InChI

InChI=1S/C6H5O2/c7-5-1-2-6(8)4-3-5/h1-4,7H

InChIKey

XLHUBROMZOAQMV-UHFFFAOYSA-N

Compound name

None

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 109.02895 Da
Monoisotopic Mass: 0.6
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]+	110.03623	115.9
[M+Na]+	132.01817	125.2
[M-H]-	108.02167	119.1
[M+NH4]+	127.06277	138.5
[M+K]+	147.99211	124.3
[M+H-H2O]+	92.026210	111.4
[M+HCOO]-	154.02715	140.6
[M+CH3COO]-	168.04280	164.7
[M+Na-2H]-	130.00362	124.8
[M]+	109.02840	116.2
[M]-	109.02950	116.2

Literature stripe

literature stripe

Patent stripe

patents stripe