CID 208232

31805-01-3

Structural Information

Molecular Formula
C29H29ClN2O3
SMILES
COC1=CC=CC=C1N2CCN(CC2)CCCC3(C(=O)C4=CC=CC=C4C3=O)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C29H29ClN2O3/c1-35-26-10-5-4-9-25(26)32-19-17-31(18-20-32)16-6-15-29(21-11-13-22(30)14-12-21)27(33)23-7-2-3-8-24(23)28(29)34/h2-5,7-14H,6,15-20H2,1H3
InChIKey
MVXIQWSHMAZTLV-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]indene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.18668 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.19396 222.5
[M+Na]+ 511.17590 229.3
[M-H]- 487.17940 232.3
[M+NH4]+ 506.22050 231.7
[M+K]+ 527.14984 220.8
[M+H-H2O]+ 471.18394 209.6
[M+HCOO]- 533.18488 232.2
[M+CH3COO]- 547.20053 229.4
[M+Na-2H]- 509.16135 219.0
[M]+ 488.18613 223.5
[M]- 488.18723 223.5
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.