CID 60145845

1377077-65-0

Structural Information

Molecular Formula

C₁₁H₁₂O₄

SMILES

CC1(CC2=C(C(=CC=C2)O)C(=O)O1)OC

InChI

InChI=1S/C11H12O4/c1-11(14-2)6-7-4-3-5-8(12)9(7)10(13)15-11/h3-5,12H,6H2,1-2H3

InChIKey

AMFIIKPBEUZADT-UHFFFAOYSA-N

Compound name

8-hydroxy-3-methoxy-3-methyl-4H-isochromen-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 208.07356 Da
Monoisotopic Mass: 2.2
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	140.4
[M+Na]+	231.062778	149.9
[M-H]-	207.066284	145.0
[M+NH4]+	226.107383	160.9
[M+K]+	247.036718	149.2
[M+H-H2O]+	191.070820	135.4
[M+HCOO]-	253.071761	160.0
[M+CH3COO]-	267.087411	183.4
[M+Na-2H]-	229.048226	148.7
[M]+	208.07301142	142.5
[M]-	208.07410858	142.5

Literature stripe

literature stripe

Patent stripe

patents stripe