CID 45359158

4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydro-1h-isochromen-1-one

Structural Information

Molecular Formula

C₁₁H₁₂O₅

SMILES

CC1C(C2=C(C(=CC(=C2)OC)O)C(=O)O1)O

InChI

InChI=1S/C11H12O5/c1-5-10(13)7-3-6(15-2)4-8(12)9(7)11(14)16-5/h3-5,10,12-13H,1-2H3

InChIKey

MJPSOCVCUXUXLP-UHFFFAOYSA-N

Compound name

4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 224.06847 Da
Monoisotopic Mass: 1.3
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]+	225.075746	143.9
[M+Na]+	247.057688	153.6
[M-H]-	223.061194	147.4
[M+NH4]+	242.102293	161.4
[M+K]+	263.031628	152.5
[M+H-H2O]+	207.065730	138.7
[M+HCOO]-	269.066671	162.0
[M+CH3COO]-	283.082321	186.4
[M+Na-2H]-	245.043136	149.2
[M]+	224.06792142	146.1
[M]-	224.06901858	146.1

Literature stripe

literature stripe

Patent stripe

patents stripe