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

7
Patents

412.18207 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.18935 197.8
[M+Na]+ 435.17129 200.4
[M-H]- 411.17479 203.2
[M+NH4]+ 430.21589 205.9
[M+K]+ 451.14523 195.0
[M+H-H2O]+ 395.17933 186.5
[M+HCOO]- 457.18027 205.2
[M+CH3COO]- 471.19592 204.1
[M+Na-2H]- 433.15674 196.6
[M]+ 412.18152 196.0
[M]- 412.18262 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