CID 19901299

5-hydroxy-4-(hydroxymethyl)-7-methoxy-6-methylphthalide

Structural Information

Molecular Formula

C₁₁H₁₂O₅

SMILES

CC1=C(C(=C2COC(=O)C2=C1OC)CO)O

InChI

InChI=1S/C11H12O5/c1-5-9(13)6(3-12)7-4-16-11(14)8(7)10(5)15-2/h12-13H,3-4H2,1-2H3

InChIKey

JXHHNBXXNMCCNK-UHFFFAOYSA-N

Compound name

5-hydroxy-4-(hydroxymethyl)-7-methoxy-6-methyl-3H-2-benzofuran-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 224.06847 Da
Monoisotopic Mass: 1.0
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]+	225.07575	144.0
[M+Na]+	247.05769	154.5
[M-H]-	223.06119	147.7
[M+NH4]+	242.10229	163.4
[M+K]+	263.03163	153.1
[M+H-H2O]+	207.06573	139.8
[M+HCOO]-	269.06667	164.3
[M+CH3COO]-	283.08232	185.8
[M+Na-2H]-	245.04314	147.9
[M]+	224.06792	148.2
[M]-	224.06902	148.2

Literature stripe

literature stripe

Patent stripe

patents stripe