CID 3079219

(((trifluoromethyl-3 phenyl)-4 piperazinyl-1)-4 hydroxy-1 butyl)-6 methyl-3 benzoxazolinone

Structural Information

Molecular Formula
C23H26F3N3O3
SMILES
CN1C2=C(C=C(C=C2)C(CCCN3CCN(CC3)C4=CC=CC(=C4)C(F)(F)F)O)OC1=O
InChI
InChI=1S/C23H26F3N3O3/c1-27-19-8-7-16(14-21(19)32-22(27)31)20(30)6-3-9-28-10-12-29(13-11-28)18-5-2-4-17(15-18)23(24,25)26/h2,4-5,7-8,14-15,20,30H,3,6,9-13H2,1H3
InChIKey
BOKUIOFJKKQHPU-UHFFFAOYSA-N
Compound name
6-[1-hydroxy-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-3-methyl-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.19263 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.19991 208.6
[M+Na]+ 472.18185 216.1
[M-H]- 448.18535 210.8
[M+NH4]+ 467.22645 214.0
[M+K]+ 488.15579 209.9
[M+H-H2O]+ 432.18989 195.4
[M+HCOO]- 494.19083 217.0
[M+CH3COO]- 508.20648 228.9
[M+Na-2H]- 470.16730 206.6
[M]+ 449.19208 206.2
[M]- 449.19318 206.2
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

No patent data available for this compound.