CID 16546

2161-40-2

Structural Information

Molecular Formula

C₈H₈O₂

SMILES

COC1=CC=CC=CC1=O

InChI

InChI=1S/C8H8O2/c1-10-8-6-4-2-3-5-7(8)9/h2-6H,1H3

InChIKey

IQYJSKNHDZZDGA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 14
References: 80
Patents: 136.05243 Da
Monoisotopic Mass: 1.8
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]+	137.059706	118.8
[M+Na]+	159.041648	125.7
[M-H]-	135.045154	124.1
[M+NH4]+	154.086253	139.4
[M+K]+	175.015588	129.4
[M+H-H2O]+	119.049690	114.9
[M+HCOO]-	181.050631	143.4
[M+CH3COO]-	195.066281	174.9
[M+Na-2H]-	157.027096	126.8
[M]+	136.05188142	117.7
[M]-	136.05297858	117.7

Literature stripe

literature stripe

Patent stripe

patents stripe