CID 3073937

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

Structural Information

Molecular Formula
C22H28N2O2S
SMILES
C1CC2=C(C(=CC=C2)OCC(CN3CCN(CC3)C4=CC=CC=C4)O)SC1
InChI
InChI=1S/C22H28N2O2S/c25-20(17-26-21-10-4-6-18-7-5-15-27-22(18)21)16-23-11-13-24(14-12-23)19-8-2-1-3-9-19/h1-4,6,8-10,20,25H,5,7,11-17H2
InChIKey
KPWMFZVTFWHFOI-UHFFFAOYSA-N
Compound name
1-(3,4-dihydro-2H-thiochromen-8-yloxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

384.18716 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.19444 189.2
[M+Na]+ 407.17638 191.0
[M-H]- 383.17988 193.1
[M+NH4]+ 402.22098 197.7
[M+K]+ 423.15032 184.8
[M+H-H2O]+ 367.18442 178.6
[M+HCOO]- 429.18536 195.3
[M+CH3COO]- 443.20101 195.3
[M+Na-2H]- 405.16183 188.9
[M]+ 384.18661 184.4
[M]- 384.18771 184.4
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