Cp-122721 (C20H23F3N2O2)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)OC(F)(F)F)CN[C@H]2CCCN[C@H]2C3=CC=CC=C3

InChI

InChI=1S/C20H23F3N2O2/c1-26-18-10-9-16(27-20(21,22)23)12-15(18)13-25-17-8-5-11-24-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,24-25H,5,8,11,13H2,1H3/t17-,19-/m0/s1

InChIKey

ZIWFCOIGUNPHPM-HKUYNNGSSA-N

Compound name

(2S,3S)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine

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]+	381.178446	189.2
[M+Na]+	403.160388	193.3
[M-H]-	379.163894	191.1
[M+NH4]+	398.204993	198.0
[M+K]+	419.134328	187.1
[M+H-H2O]+	363.168430	176.5
[M+HCOO]-	425.169371	202.2
[M+CH3COO]-	439.185021	217.4
[M+Na-2H]-	401.145836	190.4
[M]+	380.17062142	181.5
[M]-	380.17171858	181.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.178446

189.2

[M+Na]+

403.160388

193.3

[M-H]-

379.163894

191.1

[M+NH4]+

398.204993

198.0

[M+K]+

419.134328

187.1

[M+H-H2O]+

363.168430

176.5

[M+HCOO]-

425.169371

202.2

[M+CH3COO]-

439.185021

217.4

[M+Na-2H]-

401.145836

190.4

[M]+

380.17062142

181.5

[M]-

380.17171858

181.5

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

Cp-122721

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe