CID 62296

3-methylthiofentanyl

Structural Information

Molecular Formula
C21H28N2OS
SMILES
CCC(=O)N(C1CCN(CC1C)CCC2=CC=CS2)C3=CC=CC=C3
InChI
InChI=1S/C21H28N2OS/c1-3-21(24)23(18-8-5-4-6-9-18)20-12-14-22(16-17(20)2)13-11-19-10-7-15-25-19/h4-10,15,17,20H,3,11-14,16H2,1-2H3
InChIKey
SRARDYUHGVMEQI-UHFFFAOYSA-N
Compound name
N-[3-methyl-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

2
References

286
Patents

356.19223 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.19951 187.9
[M+Na]+ 379.18145 191.2
[M-H]- 355.18495 196.5
[M+NH4]+ 374.22605 201.6
[M+K]+ 395.15539 186.8
[M+H-H2O]+ 339.18949 178.6
[M+HCOO]- 401.19043 202.5
[M+CH3COO]- 415.20608 217.7
[M+Na-2H]- 377.16690 183.8
[M]+ 356.19168 187.7
[M]- 356.19278 187.7
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