CID 214692

2-acetoxytropone

Structural Information

Molecular Formula

C₉H₈O₃

SMILES

CC(=O)OC1=CC=CC=CC1=O

InChI

InChI=1S/C9H8O3/c1-7(10)12-9-6-4-2-3-5-8(9)11/h2-6H,1H3

InChIKey

RCRHNSUOQUMQQV-UHFFFAOYSA-N

Compound name

(7-oxocyclohepta-1,3,5-trien-1-yl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 164.04735 Da
Monoisotopic Mass: 1.6
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]+	165.054626	125.0
[M+Na]+	187.036568	131.6
[M-H]-	163.040074	130.3
[M+NH4]+	182.081173	144.5
[M+K]+	203.010508	135.7
[M+H-H2O]+	147.044610	120.9
[M+HCOO]-	209.045551	148.9
[M+CH3COO]-	223.061201	179.0
[M+Na-2H]-	185.022016	131.4
[M]+	164.04680142	124.4
[M]-	164.04789858	124.4

Literature stripe

literature stripe

Patent stripe

patents stripe