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	193.3
[M+Na]+	431.13532	197.3
[M-H]-	407.13882	190.5
[M+NH4]+	426.17992	206.8
[M+K]+	447.10926	192.2
[M+H-H2O]+	391.14336	180.0
[M+HCOO]-	453.14430	199.2
[M+CH3COO]-	467.15995	199.0
[M+Na-2H]-	429.12077	196.3
[M]+	408.14555	190.7
[M]-	408.14665	190.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.15338

193.3

[M+Na]+

431.13532

197.3

[M-H]-

407.13882

190.5

[M+NH4]+

426.17992

206.8

[M+K]+

447.10926

192.2

[M+H-H2O]+

391.14336

180.0

[M+HCOO]-

453.14430

199.2

[M+CH3COO]-

467.15995

199.0

[M+Na-2H]-

429.12077

196.3

[M]+

408.14555

190.7

[M]-

408.14665

190.7

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