CID 216685

Brn 0863073

Structural Information

Molecular Formula
C29H25ClN2O2
SMILES
C1CN(CCN1CC#CCC2(C(=O)C3=CC=CC=C3C2=O)C4=CC=CC=C4)C5=CC(=CC=C5)Cl
InChI
InChI=1S/C29H25ClN2O2/c30-23-11-8-12-24(21-23)32-19-17-31(18-20-32)16-7-6-15-29(22-9-2-1-3-10-22)27(33)25-13-4-5-14-26(25)28(29)34/h1-5,8-14,21H,15-20H2
InChIKey
KOTKZTOQEWEQCQ-UHFFFAOYSA-N
Compound name
2-[4-[4-(3-chlorophenyl)piperazin-1-yl]but-2-ynyl]-2-phenylindene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.16046 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.16774 220.0
[M+Na]+ 491.14968 230.7
[M-H]- 467.15318 225.5
[M+NH4]+ 486.19428 228.4
[M+K]+ 507.12362 215.2
[M+H-H2O]+ 451.15772 201.6
[M+HCOO]- 513.15866 224.9
[M+CH3COO]- 527.17431 225.1
[M+Na-2H]- 489.13513 215.6
[M]+ 468.15991 212.6
[M]- 468.16101 212.6
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.