PubChemLite - Trefentanil (C25H31FN6O2)

Structural Information

Molecular Formula

SMILES

CCC(=O)N(C1=CC=CC=C1F)C2(CCN(CC2)CCN3C(=O)N(N=N3)CC)C4=CC=CC=C4

InChI

InChI=1S/C25H31FN6O2/c1-3-23(33)32(22-13-9-8-12-21(22)26)25(20-10-6-5-7-11-20)14-16-29(17-15-25)18-19-31-24(34)30(4-2)27-28-31/h5-13H,3-4,14-19H2,1-2H3

InChIKey

RJSCINHYBGMIFT-UHFFFAOYSA-N

Compound name

N-[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-phenylpiperidin-4-yl]-N-(2-fluorophenyl)propanamide

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]+	467.25655	212.5
[M+Na]+	489.23849	217.3
[M-H]-	465.24199	218.1
[M+NH4]+	484.28309	216.8
[M+K]+	505.21243	211.1
[M+H-H2O]+	449.24653	197.2
[M+HCOO]-	511.24747	225.4
[M+CH3COO]-	525.26312	218.3
[M+Na-2H]-	487.22394	210.4
[M]+	466.24872	211.1
[M]-	466.24982	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.25655

212.5

[M+Na]+

489.23849

217.3

[M-H]-

465.24199

218.1

[M+NH4]+

484.28309

216.8

[M+K]+

505.21243

211.1

[M+H-H2O]+

449.24653

197.2

[M+HCOO]-

511.24747

225.4

[M+CH3COO]-

525.26312

218.3

[M+Na-2H]-

487.22394

210.4

[M]+

466.24872

211.1

[M]-

466.24982

211.1

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

Trefentanil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe