CID 71250

Guaimesal

Structural Information

Molecular Formula

C₁₆H₁₄O₅

SMILES

CC1(OC2=CC=CC=C2C(=O)O1)OC3=CC=CC=C3OC

InChI

InChI=1S/C16H14O5/c1-16(20-14-10-6-5-9-13(14)18-2)19-12-8-4-3-7-11(12)15(17)21-16/h3-10H,1-2H3

InChIKey

PSVDIHULUCLEJE-UHFFFAOYSA-N

Compound name

2-(2-methoxyphenoxy)-2-methyl-1,3-benzodioxin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 562
Patents: 286.08414 Da
Monoisotopic Mass: 3.6
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]+	287.09142	161.6
[M+Na]+	309.07336	170.7
[M-H]-	285.07686	171.1
[M+NH4]+	304.11796	177.6
[M+K]+	325.04730	171.0
[M+H-H2O]+	269.08140	153.8
[M+HCOO]-	331.08234	181.6
[M+CH3COO]-	345.09799	199.4
[M+Na-2H]-	307.05881	170.4
[M]+	286.08359	166.5
[M]-	286.08469	166.5

Literature stripe

literature stripe

Patent stripe

patents stripe