CID 3073912

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

Structural Information

Molecular Formula
C24H32N2O3S
SMILES
COC1=CC=CC=C1N2CCN(CC2)CC(COC3=CC=CC4=C3SCCC4)OC
InChI
InChI=1S/C24H32N2O3S/c1-27-20(18-29-23-11-5-7-19-8-6-16-30-24(19)23)17-25-12-14-26(15-13-25)21-9-3-4-10-22(21)28-2/h3-5,7,9-11,20H,6,8,12-18H2,1-2H3
InChIKey
FAGSDZAPZDUCOD-UHFFFAOYSA-N
Compound name
1-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-4-(2-methoxyphenyl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

428.21338 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.22066 202.1
[M+Na]+ 451.20260 203.9
[M-H]- 427.20610 207.2
[M+NH4]+ 446.24720 209.6
[M+K]+ 467.17654 198.9
[M+H-H2O]+ 411.21064 190.6
[M+HCOO]- 473.21158 209.0
[M+CH3COO]- 487.22723 208.0
[M+Na-2H]- 449.18805 200.5
[M]+ 428.21283 201.4
[M]- 428.21393 201.4
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