CID 10004020

89011-88-1

Structural Information

Molecular Formula
C27H37FN4O
SMILES
CC(CN1CCN(CC1)CC(C2=CC=C(C=C2)F)N3CCN(CC3)C)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C27H37FN4O/c1-22(27(33)24-6-4-3-5-7-24)20-30-14-16-31(17-15-30)21-26(23-8-10-25(28)11-9-23)32-18-12-29(2)13-19-32/h3-11,22,26H,12-21H2,1-2H3
InChIKey
KNHNIKFGCWUBOJ-UHFFFAOYSA-N
Compound name
3-[4-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

452.29514 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.30242 215.2
[M+Na]+ 475.28436 214.2
[M-H]- 451.28786 217.7
[M+NH4]+ 470.32896 216.3
[M+K]+ 491.25830 207.2
[M+H-H2O]+ 435.29240 199.3
[M+HCOO]- 497.29334 219.5
[M+CH3COO]- 511.30899 217.8
[M+Na-2H]- 473.26981 209.1
[M]+ 452.29459 205.5
[M]- 452.29569 205.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe