CID 3073922

8-((4-oxo-4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)oxy)thiochroman fumarate

Structural Information

Molecular Formula
C24H30N2O3S
SMILES
COC1=CC=CC=C1N2CCN(CC2)C(=O)CCCOC3=CC=CC4=C3SCCC4
InChI
InChI=1S/C24H30N2O3S/c1-28-21-10-3-2-9-20(21)25-13-15-26(16-14-25)23(27)12-5-17-29-22-11-4-7-19-8-6-18-30-24(19)22/h2-4,7,9-11H,5-6,8,12-18H2,1H3
InChIKey
WQOCOWHEFOGPHN-UHFFFAOYSA-N
Compound name
4-(3,4-dihydro-2H-thiochromen-8-yloxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

426.19772 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.20500 201.9
[M+Na]+ 449.18694 204.0
[M-H]- 425.19044 207.1
[M+NH4]+ 444.23154 209.4
[M+K]+ 465.16088 198.5
[M+H-H2O]+ 409.19498 190.4
[M+HCOO]- 471.19592 209.0
[M+CH3COO]- 485.21157 207.8
[M+Na-2H]- 447.17239 200.3
[M]+ 426.19717 200.4
[M]- 426.19827 200.4
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