CID 78787

5-methoxyindan-1-one

Structural Information

Molecular Formula

C₁₀H₁₀O₂

SMILES

COC1=CC2=C(C=C1)C(=O)CC2

InChI

InChI=1S/C10H10O2/c1-12-8-3-4-9-7(6-8)2-5-10(9)11/h3-4,6H,2,5H2,1H3

InChIKey

QOPRWBRNMPANKN-UHFFFAOYSA-N

Compound name

5-methoxy-2,3-dihydroinden-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1335
Patents: 162.06808 Da
Monoisotopic Mass: 1.6
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]+	163.075356	130.8
[M+Na]+	185.057298	140.3
[M-H]-	161.060804	135.9
[M+NH4]+	180.101903	154.9
[M+K]+	201.031238	138.2
[M+H-H2O]+	145.065340	126.0
[M+HCOO]-	207.066281	155.0
[M+CH3COO]-	221.081931	177.5
[M+Na-2H]-	183.042746	137.0
[M]+	162.06753142	132.2
[M]-	162.06862858	132.2

Literature stripe

literature stripe

Patent stripe

patents stripe