CID 218616

40943-87-1

Structural Information

Molecular Formula
C24H31FN2O3
SMILES
CC1=CC=CC=C1OCC(CN2CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)O
InChI
InChI=1S/C24H31FN2O3/c1-19-5-2-3-7-24(19)30-18-22(28)17-27-15-13-26(14-16-27)12-4-6-23(29)20-8-10-21(25)11-9-20/h2-3,5,7-11,22,28H,4,6,12-18H2,1H3
InChIKey
XWVXRHNDLFFHRU-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-4-[4-[2-hydroxy-3-(2-methylphenoxy)propyl]piperazin-1-yl]butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.23187 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.23915 203.0
[M+Na]+ 437.22109 205.0
[M-H]- 413.22459 205.4
[M+NH4]+ 432.26569 208.8
[M+K]+ 453.19503 199.3
[M+H-H2O]+ 397.22913 190.4
[M+HCOO]- 459.23007 214.3
[M+CH3COO]- 473.24572 224.7
[M+Na-2H]- 435.20654 199.8
[M]+ 414.23132 200.0
[M]- 414.23242 200.0
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

No patent data available for this compound.