CID 121107

2-diethylaminoethyl dibenzo(a,d)cycloheptadiene-5-carboxylate hydrochloride

Structural Information

Molecular Formula

C₂₂H₂₇NO₂

SMILES

CCN(CC)CCOC(=O)C1C2=CC=CC=C2CCC3=CC=CC=C13

InChI

InChI=1S/C22H27NO2/c1-3-23(4-2)15-16-25-22(24)21-19-11-7-5-9-17(19)13-14-18-10-6-8-12-20(18)21/h5-12,21H,3-4,13-16H2,1-2H3

InChIKey

FCKXCGJLSYUXFS-UHFFFAOYSA-N

Compound name

2-(diethylamino)ethyl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 337.2042 Da
Monoisotopic Mass: 4.5
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]+	338.211476	180.4
[M+Na]+	360.193418	184.0
[M-H]-	336.196924	187.1
[M+NH4]+	355.238023	195.5
[M+K]+	376.167358	184.7
[M+H-H2O]+	320.201460	174.2
[M+HCOO]-	382.202401	199.4
[M+CH3COO]-	396.218051	219.2
[M+Na-2H]-	358.178866	183.8
[M]+	337.20365142	180.5
[M]-	337.20474858	180.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.