CID 3073901

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

Structural Information

Molecular Formula
C24H32N2O2S
SMILES
COC1=CC=CC=C1N2CCN(CC2)CCCCOC3=CC=CC4=C3SCCC4
InChI
InChI=1S/C24H32N2O2S/c1-27-22-11-3-2-10-21(22)26-16-14-25(15-17-26)13-4-5-18-28-23-12-6-8-20-9-7-19-29-24(20)23/h2-3,6,8,10-12H,4-5,7,9,13-19H2,1H3
InChIKey
SEEOFBGIRGLRFN-UHFFFAOYSA-N
Compound name
1-[4-(3,4-dihydro-2H-thiochromen-8-yloxy)butyl]-4-(2-methoxyphenyl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

412.21844 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.22572 199.2
[M+Na]+ 435.20766 201.7
[M-H]- 411.21116 204.3
[M+NH4]+ 430.25226 207.6
[M+K]+ 451.18160 195.4
[M+H-H2O]+ 395.21570 187.6
[M+HCOO]- 457.21664 207.0
[M+CH3COO]- 471.23229 205.4
[M+Na-2H]- 433.19311 198.3
[M]+ 412.21789 197.6
[M]- 412.21899 197.6
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