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

7
Patents

383.1919 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.19918 189.6
[M+Na]+ 406.18112 190.9
[M-H]- 382.18462 194.7
[M+NH4]+ 401.22572 199.6
[M+K]+ 422.15506 184.9
[M+H-H2O]+ 366.18916 179.7
[M+HCOO]- 428.19010 196.7
[M+CH3COO]- 442.20575 196.0
[M+Na-2H]- 404.16657 188.8
[M]+ 383.19135 184.7
[M]- 383.19245 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