CID 218614

40943-86-0

Structural Information

Molecular Formula
C23H28ClFN2O3
SMILES
C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)CC(COC3=CC=CC=C3Cl)O
InChI
InChI=1S/C23H28ClFN2O3/c24-21-4-1-2-6-23(21)30-17-20(28)16-27-14-12-26(13-15-27)11-3-5-22(29)18-7-9-19(25)10-8-18/h1-2,4,6-10,20,28H,3,5,11-17H2
InChIKey
HMRRJJNYODMLTR-UHFFFAOYSA-N
Compound name
4-[4-[3-(2-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.17725 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.18453 202.9
[M+Na]+ 457.16647 206.1
[M-H]- 433.16997 205.3
[M+NH4]+ 452.21107 208.9
[M+K]+ 473.14041 199.2
[M+H-H2O]+ 417.17451 190.9
[M+HCOO]- 479.17545 210.1
[M+CH3COO]- 493.19110 225.2
[M+Na-2H]- 455.15192 200.0
[M]+ 434.17670 202.0
[M]- 434.17780 202.0
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.