CID 55693

Brn 1500251

Structural Information

Molecular Formula

C₂₁H₂₂FNO₂

SMILES

C1CN2CCC1C(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)F

InChI

InChI=1S/C21H22FNO2/c22-21(17-7-3-1-4-8-17,18-9-5-2-6-10-18)20(24)25-19-15-23-13-11-16(19)12-14-23/h1-10,16,19H,11-15H2

InChIKey

JYTMGTTUIXPUMR-UHFFFAOYSA-N

Compound name

1-azabicyclo[2.2.2]octan-3-yl 2-fluoro-2,2-diphenylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 339.16345 Da
Monoisotopic Mass: 4.3
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]+	340.170726	177.6
[M+Na]+	362.152668	178.9
[M-H]-	338.156174	176.6
[M+NH4]+	357.197273	192.7
[M+K]+	378.126608	174.3
[M+H-H2O]+	322.160710	167.4
[M+HCOO]-	384.161651	183.9
[M+CH3COO]-	398.177301	184.1
[M+Na-2H]-	360.138116	186.4
[M]+	339.16290142	175.8
[M]-	339.16399858	175.8

Literature stripe

literature stripe

Patent stripe

patents stripe