CID 3073923

Piperazine, 1-(3-((3,4-dihydro-2h-1-benzothiopyran-8-yl)oxy)-1-oxopropyl)-4-(2-methoxyphenyl)-

Structural Information

Molecular Formula
C23H28N2O3S
SMILES
COC1=CC=CC=C1N2CCN(CC2)C(=O)CCOC3=CC=CC4=C3SCCC4
InChI
InChI=1S/C23H28N2O3S/c1-27-20-9-3-2-8-19(20)24-12-14-25(15-13-24)22(26)11-16-28-21-10-4-6-18-7-5-17-29-23(18)21/h2-4,6,8-10H,5,7,11-17H2,1H3
InChIKey
BXSLVKJAJXDXFF-UHFFFAOYSA-N
Compound name
3-(3,4-dihydro-2H-thiochromen-8-yloxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

412.18207 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.189346 197.8
[M+Na]+ 435.171288 200.4
[M-H]- 411.174794 203.2
[M+NH4]+ 430.215893 205.9
[M+K]+ 451.145228 195.0
[M+H-H2O]+ 395.179330 186.5
[M+HCOO]- 457.180271 205.2
[M+CH3COO]- 471.195921 204.1
[M+Na-2H]- 433.156736 196.6
[M]+ 412.18152142 196.0
[M]- 412.18261858 196.0
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