CID 91028

23904-93-0

Structural Information

Molecular Formula
C28H33ClN2O
SMILES
CC1=CC=CC=C1N2CCN(CC2)CCCCOC(C3=CC=CC=C3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C28H33ClN2O/c1-23-9-5-6-12-27(23)31-20-18-30(19-21-31)17-7-8-22-32-28(24-10-3-2-4-11-24)25-13-15-26(29)16-14-25/h2-6,9-16,28H,7-8,17-22H2,1H3
InChIKey
VHNINNJKPRREDU-UHFFFAOYSA-N
Compound name
1-[4-[(4-chlorophenyl)-phenylmethoxy]butyl]-4-(2-methylphenyl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.22815 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.23543 213.4
[M+Na]+ 471.21737 216.0
[M-H]- 447.22087 220.5
[M+NH4]+ 466.26197 218.9
[M+K]+ 487.19131 207.4
[M+H-H2O]+ 431.22541 199.6
[M+HCOO]- 493.22635 222.5
[M+CH3COO]- 507.24200 219.0
[M+Na-2H]- 469.20282 211.6
[M]+ 448.22760 212.3
[M]- 448.22870 212.3
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.