CID 91006

23902-90-1

Structural Information

Molecular Formula
C27H31ClN2
SMILES
C1CN(CCN1CCC2=CC=CC=C2)CCC(C3=CC=CC=C3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C27H31ClN2/c28-26-13-11-25(12-14-26)27(24-9-5-2-6-10-24)16-18-30-21-19-29(20-22-30)17-15-23-7-3-1-4-8-23/h1-14,27H,15-22H2
InChIKey
IQFIESXBFJGWNZ-UHFFFAOYSA-N
Compound name
1-[3-(4-chlorophenyl)-3-phenylpropyl]-4-(2-phenylethyl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.2176 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.22488 205.5
[M+Na]+ 441.20682 207.9
[M-H]- 417.21032 212.3
[M+NH4]+ 436.25142 212.0
[M+K]+ 457.18076 198.7
[M+H-H2O]+ 401.21486 192.0
[M+HCOO]- 463.21580 214.9
[M+CH3COO]- 477.23145 211.4
[M+Na-2H]- 439.19227 205.0
[M]+ 418.21705 202.3
[M]- 418.21815 202.3
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.