CID 3086896

1-butanone, 1-(4-cyclopentylphenyl)-4-(4-(4-methoxyphenyl)-1-piperazinyl)-, dihydrochloride

Structural Information

Molecular Formula
C26H34N2O2
SMILES
COC1=CC=C(C=C1)N2CCN(CC2)CCCC(=O)C3=CC=C(C=C3)C4CCCC4
InChI
InChI=1S/C26H34N2O2/c1-30-25-14-12-24(13-15-25)28-19-17-27(18-20-28)16-4-7-26(29)23-10-8-22(9-11-23)21-5-2-3-6-21/h8-15,21H,2-7,16-20H2,1H3
InChIKey
FBOSPCJNYDPINY-UHFFFAOYSA-N
Compound name
1-(4-cyclopentylphenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.26202 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.26930 203.2
[M+Na]+ 429.25124 204.0
[M-H]- 405.25474 210.8
[M+NH4]+ 424.29584 211.3
[M+K]+ 445.22518 198.1
[M+H-H2O]+ 389.25928 190.7
[M+HCOO]- 451.26022 216.3
[M+CH3COO]- 465.27587 209.4
[M+Na-2H]- 427.23669 198.1
[M]+ 406.26147 198.0
[M]- 406.26257 198.0
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

patents stripe