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

7
Patents

398.2028 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.21008 194.2
[M+Na]+ 421.19202 195.9
[M-H]- 397.19552 199.2
[M+NH4]+ 416.23662 202.8
[M+K]+ 437.16596 190.4
[M+H-H2O]+ 381.20006 182.9
[M+HCOO]- 443.20100 201.4
[M+CH3COO]- 457.21665 200.4
[M+Na-2H]- 419.17747 193.6
[M]+ 398.20225 191.4
[M]- 398.20335 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