CID 11059

Pavatrin

Structural Information

Molecular Formula

C₂₀H₂₃NO₂

SMILES

CCN(CC)CCOC(=O)C1C2=CC=CC=C2C3=CC=CC=C13

InChI

InChI=1S/C20H23NO2/c1-3-21(4-2)13-14-23-20(22)19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,19H,3-4,13-14H2,1-2H3

InChIKey

SHLRAXTXBZMDPP-UHFFFAOYSA-N

Compound name

2-(diethylamino)ethyl 9H-fluorene-9-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 309.17288 Da
Monoisotopic Mass: 3.9
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]+	310.180156	176.2
[M+Na]+	332.162098	182.3
[M-H]-	308.165604	182.3
[M+NH4]+	327.206703	195.1
[M+K]+	348.136038	178.7
[M+H-H2O]+	292.170140	168.6
[M+HCOO]-	354.171081	198.4
[M+CH3COO]-	368.186731	213.2
[M+Na-2H]-	330.147546	179.0
[M]+	309.17233142	180.7
[M]-	309.17342858	180.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe