PubChemLite - Tarafenacin (C21H20F4N2O2)

Structural Information

Molecular Formula

SMILES

C1CN2CCC1[C@H](C2)OC(=O)N(CC3=CC(=C(C(=C3)F)F)F)C4=CC(=CC=C4)F

InChI

InChI=1S/C21H20F4N2O2/c22-15-2-1-3-16(10-15)27(11-13-8-17(23)20(25)18(24)9-13)21(28)29-19-12-26-6-4-14(19)5-7-26/h1-3,8-10,14,19H,4-7,11-12H2/t19-/m0/s1

InChIKey

UXZDMXYRRQJIBJ-IBGZPJMESA-N

Compound name

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate

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]+	409.15338	178.3
[M+Na]+	431.13532	186.0
[M+NH4]+	426.17992	184.1
[M+K]+	447.10926	180.0
[M-H]-	407.13882	175.3
[M+Na-2H]-	429.12077	177.8
[M]+	408.14555	178.2
[M]-	408.14665	178.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.15338

178.3

[M+Na]+

431.13532

186.0

[M+NH4]+

426.17992

184.1

[M+K]+

447.10926

180.0

[M-H]-

407.13882

175.3

[M+Na-2H]-

429.12077

177.8

[M]+

408.14555

178.2

[M]-

408.14665

178.2

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

Tarafenacin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe