CID 3079220

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

Structural Information

Molecular Formula
C22H26FN3O3
SMILES
CN1C2=C(C=C(C=C2)C(CCCN3CCN(CC3)C4=CC=C(C=C4)F)O)OC1=O
InChI
InChI=1S/C22H26FN3O3/c1-24-19-9-4-16(15-21(19)29-22(24)28)20(27)3-2-10-25-11-13-26(14-12-25)18-7-5-17(23)6-8-18/h4-9,15,20,27H,2-3,10-14H2,1H3
InChIKey
WTAYUNRBHUKMGX-UHFFFAOYSA-N
Compound name
6-[4-[4-(4-fluorophenyl)piperazin-1-yl]-1-hydroxybutyl]-3-methyl-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.19583 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.20311 197.2
[M+Na]+ 422.18505 204.5
[M-H]- 398.18855 201.8
[M+NH4]+ 417.22965 204.6
[M+K]+ 438.15899 198.8
[M+H-H2O]+ 382.19309 185.2
[M+HCOO]- 444.19403 209.7
[M+CH3COO]- 458.20968 205.1
[M+Na-2H]- 420.17050 195.7
[M]+ 399.19528 197.1
[M]- 399.19638 197.1
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.