CID 3073900

8-((3-(4-(2-methoxyphenyl)piperazin-1-yl)-2-hydroxypropyl)oxy)thiochroman

Structural Information

Molecular Formula
C23H30N2O3S
SMILES
COC1=CC=CC=C1N2CCN(CC2)CC(COC3=CC=CC4=C3SCCC4)O
InChI
InChI=1S/C23H30N2O3S/c1-27-21-9-3-2-8-20(21)25-13-11-24(12-14-25)16-19(26)17-28-22-10-4-6-18-7-5-15-29-23(18)22/h2-4,6,8-10,19,26H,5,7,11-17H2,1H3
InChIKey
RDNYUUKCLYBVFN-UHFFFAOYSA-N
Compound name
1-(3,4-dihydro-2H-thiochromen-8-yloxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

7
Patents

414.19772 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.20500 197.1
[M+Na]+ 437.18694 199.0
[M-H]- 413.19044 201.1
[M+NH4]+ 432.23154 204.5
[M+K]+ 453.16088 193.4
[M+H-H2O]+ 397.19498 186.3
[M+HCOO]- 459.19592 202.9
[M+CH3COO]- 473.21157 202.9
[M+Na-2H]- 435.17239 195.9
[M]+ 414.19717 194.5
[M]- 414.19827 194.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe