CID 169539

4-hydroxymellein

Structural Information

Molecular Formula

C₁₀H₁₀O₄

SMILES

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

InChI

InChI=1S/C10H10O4/c1-5-9(12)6-3-2-4-7(11)8(6)10(13)14-5/h2-5,9,11-12H,1H3

InChIKey

STSOHAOGZMLWFR-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 5
References: 14
Patents: 194.0579 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]+	195.06518	137.5
[M+Na]+	217.04712	150.4
[M+NH4]+	212.09172	145.4
[M+K]+	233.02106	145.7
[M-H]-	193.05062	140.0
[M+Na-2H]-	215.03257	141.3
[M]+	194.05735	139.9
[M]-	194.05845	139.9

Literature stripe

literature stripe

Patent stripe

patents stripe