CID 121047

Brn 0867734

Structural Information

Molecular Formula
C28H30ClN3O
SMILES
COC1=CC2=C(C=C1)N(C=C2CCN3CCN(CC3)C4=CC=C(C=C4)Cl)CC5=CC=CC=C5
InChI
InChI=1S/C28H30ClN3O/c1-33-26-11-12-28-27(19-26)23(21-32(28)20-22-5-3-2-4-6-22)13-14-30-15-17-31(18-16-30)25-9-7-24(29)8-10-25/h2-12,19,21H,13-18,20H2,1H3
InChIKey
SMAYEDVVOWVJAW-UHFFFAOYSA-N
Compound name
1-benzyl-3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-5-methoxyindole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.20773 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.21501 216.7
[M+Na]+ 482.19695 235.3
[M+NH4]+ 477.24155 225.3
[M+K]+ 498.17089 224.7
[M-H]- 458.20045 225.2
[M+Na-2H]- 480.18240 227.1
[M]+ 459.20718 222.4
[M]- 459.20828 222.4
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.