CID 3052606

Brn 2171430

Structural Information

Molecular Formula

C₂₃H₂₉NO₃

SMILES

CN(CCCOC(=O)C1=CC=CC=C1)CCC2CCC3=C2C=C(C=C3)OC

InChI

InChI=1S/C23H29NO3/c1-24(14-6-16-27-23(25)20-7-4-3-5-8-20)15-13-19-10-9-18-11-12-21(26-2)17-22(18)19/h3-5,7-8,11-12,17,19H,6,9-10,13-16H2,1-2H3

InChIKey

DMAJYYLQZGGDNC-UHFFFAOYSA-N

Compound name

3-[2-(6-methoxy-2,3-dihydro-1H-inden-1-yl)ethyl-methylamino]propyl benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 367.21475 Da
Monoisotopic Mass: 4.8
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]+	368.222026	192.5
[M+Na]+	390.203968	196.1
[M-H]-	366.207474	200.2
[M+NH4]+	385.248573	207.5
[M+K]+	406.177908	192.8
[M+H-H2O]+	350.212010	183.5
[M+HCOO]-	412.212951	214.1
[M+CH3COO]-	426.228601	222.6
[M+Na-2H]-	388.189416	192.2
[M]+	367.21420142	196.8
[M]-	367.21529858	196.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.