CID 3039724

1,3-indandione, 2-(4-(4-(o-chlorophenyl)-1-piperazinyl)butyl)-2-phenyl-

Structural Information

Molecular Formula
C29H29ClN2O2
SMILES
C1CN(CCN1CCCCC2(C(=O)C3=CC=CC=C3C2=O)C4=CC=CC=C4)C5=CC=CC=C5Cl
InChI
InChI=1S/C29H29ClN2O2/c30-25-14-6-7-15-26(25)32-20-18-31(19-21-32)17-9-8-16-29(22-10-2-1-3-11-22)27(33)23-12-4-5-13-24(23)28(29)34/h1-7,10-15H,8-9,16-21H2
InChIKey
ZHIGCEUYCQRIHC-UHFFFAOYSA-N
Compound name
2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-2-phenylindene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.19174 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.19902 219.9
[M+Na]+ 495.18096 226.1
[M-H]- 471.18446 229.2
[M+NH4]+ 490.22556 229.6
[M+K]+ 511.15490 216.6
[M+H-H2O]+ 455.18900 206.7
[M+HCOO]- 517.18994 229.5
[M+CH3COO]- 531.20559 226.5
[M+Na-2H]- 493.16641 216.7
[M]+ 472.19119 219.0
[M]- 472.19229 219.0
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.