CID 60728

Trefentanil hydrochloride

Structural Information

Molecular Formula
C25H31FN6O2
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

compound 2d structure
2
Annotation Hits

5
References

1370
Patents

466.24927 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.25655 211.3
[M+Na]+ 489.23849 222.9
[M+NH4]+ 484.28309 216.1
[M+K]+ 505.21243 216.3
[M-H]- 465.24199 214.4
[M+Na-2H]- 487.22394 219.8
[M]+ 466.24872 213.6
[M]- 466.24982 213.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe