CID 827253

1-butanone, 1-(4-cyclopentylphenyl)-4-(4-methyl-1-piperazinyl)-, hydrochloride, hydrate (2:4:1)

Structural Information

Molecular Formula
C20H30N2O
SMILES
CN1CCN(CC1)CCCC(=O)C2=CC=C(C=C2)C3CCCC3
InChI
InChI=1S/C20H30N2O/c1-21-13-15-22(16-14-21)12-4-7-20(23)19-10-8-18(9-11-19)17-5-2-3-6-17/h8-11,17H,2-7,12-16H2,1H3
InChIKey
SYKLCRHFGLITIY-UHFFFAOYSA-N
Compound name
1-(4-cyclopentylphenyl)-4-(4-methylpiperazin-1-yl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.2358 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.24308 180.5
[M+Na]+ 337.22502 182.2
[M-H]- 313.22852 185.4
[M+NH4]+ 332.26962 193.1
[M+K]+ 353.19896 177.6
[M+H-H2O]+ 297.23306 170.0
[M+HCOO]- 359.23400 194.5
[M+CH3COO]- 373.24965 207.0
[M+Na-2H]- 335.21047 177.1
[M]+ 314.23525 174.4
[M]- 314.23635 174.4
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.