CID 4370207

5,7-dimethoxyindan-1-one

Structural Information

Molecular Formula

C₁₁H₁₂O₃

SMILES

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

InChI

InChI=1S/C11H12O3/c1-13-8-5-7-3-4-9(12)11(7)10(6-8)14-2/h5-6H,3-4H2,1-2H3

InChIKey

ZLTCXTRHEQUDGV-UHFFFAOYSA-N

Compound name

5,7-dimethoxy-2,3-dihydroinden-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 85
Patents: 192.07864 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]+	193.085916	138.0
[M+Na]+	215.067858	147.9
[M-H]-	191.071364	143.2
[M+NH4]+	210.112463	161.1
[M+K]+	231.041798	146.0
[M+H-H2O]+	175.075900	133.1
[M+HCOO]-	237.076841	162.0
[M+CH3COO]-	251.092491	183.8
[M+Na-2H]-	213.053306	143.1
[M]+	192.07809142	141.6
[M]-	192.07918858	141.6

Literature stripe

literature stripe

Patent stripe

patents stripe