CID 83412

6-methoxymellein

Structural Information

Molecular Formula

C₁₁H₁₂O₄

SMILES

C[C@@H]1CC2=C(C(=CC(=C2)OC)O)C(=O)O1

InChI

InChI=1S/C11H12O4/c1-6-3-7-4-8(14-2)5-9(12)10(7)11(13)15-6/h4-6,12H,3H2,1-2H3/t6-/m1/s1

InChIKey

AIFNAMVERSBWPS-ZCFIWIBFSA-N

Compound name

(3R)-8-hydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 13
References: 64
Patents: 208.07356 Da
Monoisotopic Mass: 2.4
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]+	209.080836	140.6
[M+Na]+	231.062778	150.0
[M-H]-	207.066284	145.2
[M+NH4]+	226.107383	159.3
[M+K]+	247.036718	149.1
[M+H-H2O]+	191.070820	135.2
[M+HCOO]-	253.071761	160.1
[M+CH3COO]-	267.087411	185.2
[M+Na-2H]-	229.048226	146.9
[M]+	208.07301142	142.7
[M]-	208.07410858	142.7

Literature stripe

literature stripe

Patent stripe

patents stripe