CID 3086892

1-butanone, 1-(4-cyclopentylphenyl)-4-(4-(3-(trifluoromethyl)phenyl)-1-piperazinyl)-, hydrochloride

Structural Information

Molecular Formula
C26H31F3N2O
SMILES
C1CCC(C1)C2=CC=C(C=C2)C(=O)CCCN3CCN(CC3)C4=CC=CC(=C4)C(F)(F)F
InChI
InChI=1S/C26H31F3N2O/c27-26(28,29)23-7-3-8-24(19-23)31-17-15-30(16-18-31)14-4-9-25(32)22-12-10-21(11-13-22)20-5-1-2-6-20/h3,7-8,10-13,19-20H,1-2,4-6,9,14-18H2
InChIKey
OOWVSAFHTKNBJC-UHFFFAOYSA-N
Compound name
1-(4-cyclopentylphenyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.23886 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.24614 210.1
[M+Na]+ 467.22808 211.9
[M-H]- 443.23158 214.0
[M+NH4]+ 462.27268 216.9
[M+K]+ 483.20202 204.3
[M+H-H2O]+ 427.23612 195.6
[M+HCOO]- 489.23706 218.2
[M+CH3COO]- 503.25271 229.5
[M+Na-2H]- 465.21353 204.1
[M]+ 444.23831 200.1
[M]- 444.23941 200.1
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