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

8
Patents

384.18716 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.194436 189.2
[M+Na]+ 407.176378 191.0
[M-H]- 383.179884 193.1
[M+NH4]+ 402.220983 197.7
[M+K]+ 423.150318 184.8
[M+H-H2O]+ 367.184420 178.6
[M+HCOO]- 429.185361 195.3
[M+CH3COO]- 443.201011 195.3
[M+Na-2H]- 405.161826 188.9
[M]+ 384.18661142 184.4
[M]- 384.18770858 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