CID 28516

Mellein

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

CC1CC2=C(C(=CC=C2)O)C(=O)O1

InChI

InChI=1S/C10H10O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h2-4,6,11H,5H2,1H3

InChIKey

KWILGNNWGSNMPA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 36
References: 886
Patents: 178.06299 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]+	179.070266	133.1
[M+Na]+	201.052208	142.2
[M-H]-	177.055714	137.6
[M+NH4]+	196.096813	152.9
[M+K]+	217.026148	140.9
[M+H-H2O]+	161.060250	128.0
[M+HCOO]-	223.061191	152.9
[M+CH3COO]-	237.076841	178.6
[M+Na-2H]-	199.037656	140.7
[M]+	178.06244142	133.0
[M]-	178.06353858	133.0

Literature stripe

literature stripe

Patent stripe

patents stripe