PubChemLite - Ioflupane i 123 (C18H23FINO2)

Structural Information

Molecular Formula

SMILES

COC(=O)[C@@H]1[C@H]2CC[C@H](N2CCCF)C[C@@H]1C3=CC=C(C=C3)[123I]

InChI

InChI=1S/C18H23FINO2/c1-23-18(22)17-15(12-3-5-13(20)6-4-12)11-14-7-8-16(17)21(14)10-2-9-19/h3-6,14-17H,2,7-11H2,1H3/t14-,15+,16+,17-/m0/s1/i20-4

InChIKey

HXWLAJVUJSVENX-HFIFKADTSA-N

Compound name

methyl (1R,2S,3S,5S)-8-(3-fluoropropyl)-3-(4-(123I)iodanylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

Related CIDs

2D Structure

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]+	428.08415	177.4
[M+Na]+	450.06609	176.1
[M-H]-	426.06959	172.7
[M+NH4]+	445.11069	189.0
[M+K]+	466.04003	177.6
[M+H-H2O]+	410.07413	165.5
[M+HCOO]-	472.07507	187.3
[M+CH3COO]-	486.09072	216.8
[M+Na-2H]-	448.05154	164.9
[M]+	427.07632	173.5
[M]-	427.07742	173.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.08415

177.4

[M+Na]+

450.06609

176.1

[M-H]-

426.06959

172.7

[M+NH4]+

445.11069

189.0

[M+K]+

466.04003

177.6

[M+H-H2O]+

410.07413

165.5

[M+HCOO]-

472.07507

187.3

[M+CH3COO]-

486.09072

216.8

[M+Na-2H]-

448.05154

164.9

[M]+

427.07632

173.5

[M]-

427.07742

173.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ioflupane i 123

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe