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

14
Patents

400.18207 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.18935 197.8
[M+Na]+ 423.17129 200.2
[M-H]- 399.17479 206.0
[M+NH4]+ 418.21589 211.0
[M+K]+ 439.14523 197.3
[M+H-H2O]+ 383.17933 188.7
[M+HCOO]- 445.18027 211.6
[M+CH3COO]- 459.19592 222.5
[M+Na-2H]- 421.15674 194.8
[M]+ 400.18152 199.3
[M]- 400.18262 199.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe