CID 168354991

Chebi:195259

Structural Information

Molecular Formula

C₁₂H₁₀O₃

SMILES

C1[C@@H]\2[C@H](C3=CC=CC=C31)OC(=O)/C2=C/O

InChI

InChI=1S/C12H10O3/c13-6-10-9-5-7-3-1-2-4-8(7)11(9)15-12(10)14/h1-4,6,9,11,13H,5H2/b10-6+/t9-,11-/m0/s1

InChIKey

KQZJQEXMNIFYCA-CXZNFISWSA-N

Compound name

(3E,3aS,8bR)-3-(hydroxymethylidene)-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 202.06299 Da
Monoisotopic Mass: 2.0
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]+	203.070266	141.0
[M+Na]+	225.052208	150.7
[M-H]-	201.055714	146.3
[M+NH4]+	220.096813	164.2
[M+K]+	241.026148	147.6
[M+H-H2O]+	185.060250	137.4
[M+HCOO]-	247.061191	161.5
[M+CH3COO]-	261.076841	155.1
[M+Na-2H]-	223.037656	145.1
[M]+	202.06244142	141.1
[M]-	202.06353858	141.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.