CID 84008

Fentanyl isothiocyanate

Structural Information

Molecular Formula
C23H27N3OS
SMILES
CCC(=O)N(C1CCN(CC1)CCC2=CC=C(C=C2)N=C=S)C3=CC=CC=C3
InChI
InChI=1S/C23H27N3OS/c1-2-23(27)26(21-6-4-3-5-7-21)22-13-16-25(17-14-22)15-12-19-8-10-20(11-9-19)24-18-28/h3-11,22H,2,12-17H2,1H3
InChIKey
VDKBIFPJULZUPU-UHFFFAOYSA-N
Compound name
N-[1-[2-(4-isothiocyanatophenyl)ethyl]piperidin-4-yl]-N-phenylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

22
References

7
Patents

393.18747 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.19475 194.4
[M+Na]+ 416.17669 206.1
[M+NH4]+ 411.22129 202.1
[M+K]+ 432.15063 195.3
[M-H]- 392.18019 201.6
[M+Na-2H]- 414.16214 203.3
[M]+ 393.18692 198.5
[M]- 393.18802 198.5
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