CID 12322855

22339-45-3

Structural Information

Molecular Formula

C₁₃H₁₆O₂

SMILES

CCOC(=O)CC1CCC2=CC=CC=C12

InChI

InChI=1S/C13H16O2/c1-2-15-13(14)9-11-8-7-10-5-3-4-6-12(10)11/h3-6,11H,2,7-9H2,1H3

InChIKey

GYOFMIPAKYRMQS-UHFFFAOYSA-N

Compound name

ethyl 2-(2,3-dihydro-1H-inden-1-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 45
Patents: 204.11504 Da
Monoisotopic Mass: 2.7
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]+	205.12232	146.6
[M+Na]+	227.10426	153.6
[M-H]-	203.10776	150.8
[M+NH4]+	222.14886	168.5
[M+K]+	243.07820	151.1
[M+H-H2O]+	187.11230	140.9
[M+HCOO]-	249.11324	168.7
[M+CH3COO]-	263.12889	185.6
[M+Na-2H]-	225.08971	150.4
[M]+	204.11449	147.8
[M]-	204.11559	147.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe