CID 3073934

8-((2-hydroxy-3-(4-phenylpiperidin-1-yl)propyl)oxy)thiochroman

Structural Information

Molecular Formula
C23H29NO2S
SMILES
C1CC2=C(C(=CC=C2)OCC(CN3CCC(CC3)C4=CC=CC=C4)O)SC1
InChI
InChI=1S/C23H29NO2S/c25-21(17-26-22-10-4-8-20-9-5-15-27-23(20)22)16-24-13-11-19(12-14-24)18-6-2-1-3-7-18/h1-4,6-8,10,19,21,25H,5,9,11-17H2
InChIKey
ZEROLGWVEICMFN-UHFFFAOYSA-N
Compound name
1-(3,4-dihydro-2H-thiochromen-8-yloxy)-3-(4-phenylpiperidin-1-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

383.1919 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.199176 189.6
[M+Na]+ 406.181118 190.9
[M-H]- 382.184624 194.7
[M+NH4]+ 401.225723 199.6
[M+K]+ 422.155058 184.9
[M+H-H2O]+ 366.189160 179.7
[M+HCOO]- 428.190101 196.7
[M+CH3COO]- 442.205751 196.0
[M+Na-2H]- 404.166566 188.8
[M]+ 383.19135142 184.7
[M]- 383.19244858 184.7
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