CID 172675

6-hydroxymellein

Structural Information

Molecular Formula

C₁₀H₁₀O₄

SMILES

C[C@@H]1CC2=C(C(=CC(=C2)O)O)C(=O)O1

InChI

InChI=1S/C10H10O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h3-5,11-12H,2H2,1H3/t5-/m1/s1

InChIKey

DHLPMLVSBRRUGA-RXMQYKEDSA-N

Compound name

(3R)-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 11
References: 54
Patents: 194.0579 Da
Monoisotopic Mass: 2.1
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]+	195.065176	136.7
[M+Na]+	217.047118	146.1
[M-H]-	193.050624	140.0
[M+NH4]+	212.091723	155.2
[M+K]+	233.021058	144.5
[M+H-H2O]+	177.055160	131.7
[M+HCOO]-	239.056101	155.0
[M+CH3COO]-	253.071751	179.7
[M+Na-2H]-	215.032566	143.1
[M]+	194.05735142	136.6
[M]-	194.05844858	136.6

Literature stripe

literature stripe

Patent stripe

patents stripe