CID 13653617

Thiafentanil

Structural Information

Molecular Formula
C22H28N2O4S
SMILES
COCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC3=CC=CS3)C(=O)OC
InChI
InChI=1S/C22H28N2O4S/c1-27-17-20(25)24(18-7-4-3-5-8-18)22(21(26)28-2)11-14-23(15-12-22)13-10-19-9-6-16-29-19/h3-9,16H,10-15,17H2,1-2H3
InChIKey
HFRKHTCPWUOGHM-UHFFFAOYSA-N
Compound name
methyl 4-(N-(2-methoxyacetyl)anilino)-1-(2-thiophen-2-ylethyl)piperidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

29
References

21
Patents

416.17697 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.18425 200.6
[M+Na]+ 439.16619 202.7
[M-H]- 415.16969 208.8
[M+NH4]+ 434.21079 213.0
[M+K]+ 455.14013 200.5
[M+H-H2O]+ 399.17423 191.4
[M+HCOO]- 461.17517 214.6
[M+CH3COO]- 475.19082 224.5
[M+Na-2H]- 437.15164 198.0
[M]+ 416.17642 203.5
[M]- 416.17752 203.5
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