CID 173761

Thiofentanil

Structural Information

Molecular Formula

C₂₂H₂₈N₂O₃S

SMILES

CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC3=CC=CS3)C(=O)OC

InChI

InChI=1S/C22H28N2O3S/c1-3-20(25)24(18-8-5-4-6-9-18)22(21(26)27-2)12-15-23(16-13-22)14-11-19-10-7-17-28-19/h4-10,17H,3,11-16H2,1-2H3

InChIKey

JBZRLYJWUZOCQL-UHFFFAOYSA-N

Compound name

methyl 4-(N-propanoylanilino)-1-(2-thiophen-2-ylethyl)piperidine-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 29
Patents: 400.18207 Da
Monoisotopic Mass: 3.7
XlogP (predicted)

Profile

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]+	401.189346	197.8
[M+Na]+	423.171288	200.2
[M-H]-	399.174794	206.0
[M+NH4]+	418.215893	211.0
[M+K]+	439.145228	197.3
[M+H-H2O]+	383.179330	188.7
[M+HCOO]-	445.180271	211.6
[M+CH3COO]-	459.195921	222.5
[M+Na-2H]-	421.156736	194.8
[M]+	400.18152142	199.3
[M]-	400.18261858	199.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe