CID 93142

30888-05-2

Structural Information

Molecular Formula

C₁₀H₁₀O₄

SMILES

CC1(CC2=C(C(=CC=C2)O)C(=O)O1)O

InChI

InChI=1S/C10H10O4/c1-10(13)5-6-3-2-4-7(11)8(6)9(12)14-10/h2-4,11,13H,5H2,1H3

InChIKey

SDGOMJUKDHSPPU-UHFFFAOYSA-N

Compound name

3,8-dihydroxy-3-methyl-4H-isochromen-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 194.0579 Da
Monoisotopic Mass: 1.7
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	146.3
[M-H]-	193.050624	140.1
[M+NH4]+	212.091723	157.1
[M+K]+	233.021058	144.8
[M+H-H2O]+	177.055160	132.2
[M+HCOO]-	239.056101	155.1
[M+CH3COO]-	253.071751	178.0
[M+Na-2H]-	215.032566	145.0
[M]+	194.05735142	136.6
[M]-	194.05844858	136.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.