CID 38482

Brn 1992664

Structural Information

Molecular Formula

C₁₇H₂₅NO₂

SMILES

CN(C)CCOC(=O)CC1CCCCC2=CC=CC=C12

InChI

InChI=1S/C17H25NO2/c1-18(2)11-12-20-17(19)13-15-9-4-3-7-14-8-5-6-10-16(14)15/h5-6,8,10,15H,3-4,7,9,11-13H2,1-2H3

InChIKey

KKVLTTUITAEBQM-UHFFFAOYSA-N

Compound name

2-(dimethylamino)ethyl 2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 275.18854 Da
Monoisotopic Mass: 3.5
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]+	276.195816	162.6
[M+Na]+	298.177758	164.7
[M-H]-	274.181264	168.2
[M+NH4]+	293.222363	178.9
[M+K]+	314.151698	167.5
[M+H-H2O]+	258.185800	156.6
[M+HCOO]-	320.186741	182.0
[M+CH3COO]-	334.202391	206.6
[M+Na-2H]-	296.163206	165.4
[M]+	275.18799142	160.5
[M]-	275.18908858	160.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.