CID 204093

2-(4-phenyl-1-piperazinyl)ethyl 2-(4-isobutylphenyl)propionate hydrochloride

Structural Information

Molecular Formula
C25H34N2O2
SMILES
CC(C)CC1=CC=C(C=C1)C(C)C(=O)OCCN2CCN(CC2)C3=CC=CC=C3
InChI
InChI=1S/C25H34N2O2/c1-20(2)19-22-9-11-23(12-10-22)21(3)25(28)29-18-17-26-13-15-27(16-14-26)24-7-5-4-6-8-24/h4-12,20-21H,13-19H2,1-3H3
InChIKey
QABXCTDDQLQHSH-UHFFFAOYSA-N
Compound name
2-(4-phenylpiperazin-1-yl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

394.26202 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.269296 200.9
[M+Na]+ 417.251238 201.8
[M-H]- 393.254744 205.6
[M+NH4]+ 412.295843 208.1
[M+K]+ 433.225178 197.1
[M+H-H2O]+ 377.259280 189.0
[M+HCOO]- 439.260221 213.2
[M+CH3COO]- 453.275871 224.3
[M+Na-2H]- 415.236686 197.7
[M]+ 394.26147142 198.6
[M]- 394.26256858 198.6
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