CID 3051133

Phenanthrene-9-carboxylic acid, 2-(diethylamino)ethyl ester, hydrochloride

Structural Information

Molecular Formula

C₂₁H₂₃NO₂

SMILES

CCN(CC)CCOC(=O)C1=CC2=CC=CC=C2C3=CC=CC=C31

InChI

InChI=1S/C21H23NO2/c1-3-22(4-2)13-14-24-21(23)20-15-16-9-5-6-10-17(16)18-11-7-8-12-19(18)20/h5-12,15H,3-4,13-14H2,1-2H3

InChIKey

HSYGAYAPLMSMIS-UHFFFAOYSA-N

Compound name

2-(diethylamino)ethyl phenanthrene-9-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 321.17288 Da
Monoisotopic Mass: 5.0
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]+	322.180156	177.7
[M+Na]+	344.162098	184.4
[M-H]-	320.165604	183.9
[M+NH4]+	339.206703	194.2
[M+K]+	360.136038	180.4
[M+H-H2O]+	304.170140	168.9
[M+HCOO]-	366.171081	200.1
[M+CH3COO]-	380.186731	216.1
[M+Na-2H]-	342.147546	183.5
[M]+	321.17233142	183.1
[M]-	321.17342858	183.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.