CID 27282486

Fentanyl n-oxide

Structural Information

Molecular Formula
C22H28N2O2
SMILES
CCC(=O)N(C1CC[N+](CC1)(CCC2=CC=CC=C2)[O-])C3=CC=CC=C3
InChI
InChI=1S/C22H28N2O2/c1-2-22(25)23(20-11-7-4-8-12-20)21-14-17-24(26,18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3
InChIKey
RYSCOBQROPDNKR-UHFFFAOYSA-N
Compound name
N-[1-oxido-1-(2-phenylethyl)piperidin-1-ium-4-yl]-N-phenylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

352.2151 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.22238 187.5
[M+Na]+ 375.20432 201.5
[M+NH4]+ 370.24892 197.3
[M+K]+ 391.17826 192.8
[M-H]- 351.20782 195.1
[M+Na-2H]- 373.18977 197.9
[M]+ 352.21455 191.8
[M]- 352.21565 191.8
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