CID 50539

3,4-dimethoxytropolone

Structural Information

Molecular Formula

C₉H₁₀O₄

SMILES

COC1=CC=CC(=O)C(=C1OC)O

InChI

InChI=1S/C9H10O4/c1-12-7-5-3-4-6(10)8(11)9(7)13-2/h3-5H,1-2H3,(H,10,11)

InChIKey

ZHEQVNREZDYECH-UHFFFAOYSA-N

Compound name

2-hydroxy-3,4-dimethoxycyclohepta-2,4,6-trien-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 182.0579 Da
Monoisotopic Mass: 0.8
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]+	183.06518	128.7
[M+Na]+	205.04712	136.3
[M-H]-	181.05062	133.1
[M+NH4]+	200.09172	147.3
[M+K]+	221.02106	140.5
[M+H-H2O]+	165.05516	124.6
[M+HCOO]-	227.05610	152.0
[M+CH3COO]-	241.07175	181.3
[M+Na-2H]-	203.03257	134.3
[M]+	182.05735	129.6
[M]-	182.05845	129.6

Literature stripe

literature stripe

Patent stripe

patents stripe