CID 3040073

Brn 0904138

Structural Information

Molecular Formula
C29H27ClN2O3
SMILES
C1CN(CCN1CCC(=O)CC2(C(=O)C3=CC=CC=C3C2=O)C4=CC=CC=C4)C5=CC=CC=C5Cl
InChI
InChI=1S/C29H27ClN2O3/c30-25-12-6-7-13-26(25)32-18-16-31(17-19-32)15-14-22(33)20-29(21-8-2-1-3-9-21)27(34)23-10-4-5-11-24(23)28(29)35/h1-13H,14-20H2
InChIKey
GJIYVWZGLWYJCR-UHFFFAOYSA-N
Compound name
2-[4-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxobutyl]-2-phenylindene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.17102 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.17830 220.8
[M+Na]+ 509.16024 226.6
[M-H]- 485.16374 230.3
[M+NH4]+ 504.20484 229.6
[M+K]+ 525.13418 218.1
[M+H-H2O]+ 469.16828 208.0
[M+HCOO]- 531.16922 229.8
[M+CH3COO]- 545.18487 227.3
[M+Na-2H]- 507.14569 217.0
[M]+ 486.17047 220.2
[M]- 486.17157 220.2
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.