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: 6
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]+	123.04406	117.7
[M+Na]+	145.02600	128.8
[M+NH4]+	140.07060	125.6
[M+K]+	160.99994	124.9
[M-H]-	121.02950	119.1
[M+Na-2H]-	143.01145	125.1
[M]+	122.03623	119.6
[M]-	122.03733	119.6

Literature stripe

literature stripe

Patent stripe

patents stripe