CID 3073938

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

Structural Information

Molecular Formula
C23H30N2O2S
SMILES
COC(CN1CCN(CC1)C2=CC=CC=C2)COC3=CC=CC4=C3SCCC4
InChI
InChI=1S/C23H30N2O2S/c1-26-21(18-27-22-11-5-7-19-8-6-16-28-23(19)22)17-24-12-14-25(15-13-24)20-9-3-2-4-10-20/h2-5,7,9-11,21H,6,8,12-18H2,1H3
InChIKey
DNJMGTAFAQLFHE-UHFFFAOYSA-N
Compound name
1-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-4-phenylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

398.2028 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.210076 194.2
[M+Na]+ 421.192018 195.9
[M-H]- 397.195524 199.2
[M+NH4]+ 416.236623 202.8
[M+K]+ 437.165958 190.4
[M+H-H2O]+ 381.200060 182.9
[M+HCOO]- 443.201001 201.4
[M+CH3COO]- 457.216651 200.4
[M+Na-2H]- 419.177466 193.6
[M]+ 398.20225142 191.4
[M]- 398.20334858 191.4
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