CID 3073909

8-((3-(4-(3-trifluoromethylphenyl)piperazin-1-yl)-2-hydroxypropyl)oxy)thiochroman oxalate

Structural Information

Molecular Formula
C23H27F3N2O2S
SMILES
C1CC2=C(C(=CC=C2)OCC(CN3CCN(CC3)C4=CC=CC(=C4)C(F)(F)F)O)SC1
InChI
InChI=1S/C23H27F3N2O2S/c24-23(25,26)18-6-2-7-19(14-18)28-11-9-27(10-12-28)15-20(29)16-30-21-8-1-4-17-5-3-13-31-22(17)21/h1-2,4,6-8,14,20,29H,3,5,9-13,15-16H2
InChIKey
BXCAQDDVMOHBIS-UHFFFAOYSA-N
Compound name
1-(3,4-dihydro-2H-thiochromen-8-yloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

452.17453 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.18181 204.4
[M+Na]+ 475.16375 207.0
[M-H]- 451.16725 204.4
[M+NH4]+ 470.20835 210.3
[M+K]+ 491.13769 199.9
[M+H-H2O]+ 435.17179 191.3
[M+HCOO]- 497.17273 205.2
[M+CH3COO]- 511.18838 208.6
[M+Na-2H]- 473.14920 202.1
[M]+ 452.17398 196.9
[M]- 452.17508 196.9
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