CID 91054

23905-13-7

Structural Information

Molecular Formula
C27H32ClN3
SMILES
CC1=CC(=CC=C1)CN2CCN(CC2)CCNC(C3=CC=CC=C3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C27H32ClN3/c1-22-6-5-7-23(20-22)21-31-18-16-30(17-19-31)15-14-29-27(24-8-3-2-4-9-24)25-10-12-26(28)13-11-25/h2-13,20,27,29H,14-19,21H2,1H3
InChIKey
XZFSCNFSDDOXPQ-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)-phenylmethyl]-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.2285 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.23578 208.9
[M+Na]+ 456.21772 211.3
[M-H]- 432.22122 216.1
[M+NH4]+ 451.26232 214.8
[M+K]+ 472.19166 202.2
[M+H-H2O]+ 416.22576 195.5
[M+HCOO]- 478.22670 219.4
[M+CH3COO]- 492.24235 214.7
[M+Na-2H]- 454.20317 208.4
[M]+ 433.22795 205.7
[M]- 433.22905 205.7
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.