CID 20751

Gamma-tropolone

Structural Information

Molecular Formula

C₇H₆O₂

SMILES

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

InChI

InChI=1S/C7H6O2/c8-6-2-1-3-7(9)5-4-6/h1-5,8H

InChIKey

DTRXCAYCFNOXMH-UHFFFAOYSA-N

Compound name

4-hydroxycyclohepta-2,4,6-trien-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 122.03678 Da
Monoisotopic Mass: 1.0
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]+	123.044056	115.4
[M+Na]+	145.025998	122.2
[M-H]-	121.029504	119.5
[M+NH4]+	140.070603	135.8
[M+K]+	160.999938	125.4
[M+H-H2O]+	105.034040	111.8
[M+HCOO]-	167.034981	138.9
[M+CH3COO]-	181.050631	169.5
[M+Na-2H]-	143.011446	123.3
[M]+	122.03623142	112.1
[M]-	122.03732858	112.1

Literature stripe

literature stripe

Patent stripe

patents stripe