CID 218654

1-butanone, 4-(4-(2-(4-chloro-2-methylphenoxy)ethyl)-1-piperazinyl)-1-(4-fluorophenyl)-, dihydrochloride

Structural Information

Molecular Formula
C23H28ClFN2O2
SMILES
CC1=C(C=CC(=C1)Cl)OCCN2CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F
InChI
InChI=1S/C23H28ClFN2O2/c1-18-17-20(24)6-9-23(18)29-16-15-27-13-11-26(12-14-27)10-2-3-22(28)19-4-7-21(25)8-5-19/h4-9,17H,2-3,10-16H2,1H3
InChIKey
IPODOTWWPINQKE-UHFFFAOYSA-N
Compound name
4-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.18234 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.18962 201.9
[M+Na]+ 441.17156 206.9
[M-H]- 417.17506 205.7
[M+NH4]+ 436.21616 209.6
[M+K]+ 457.14550 199.5
[M+H-H2O]+ 401.17960 189.5
[M+HCOO]- 463.18054 211.1
[M+CH3COO]- 477.19619 225.8
[M+Na-2H]- 439.15701 199.3
[M]+ 418.18179 202.2
[M]- 418.18289 202.2
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.