CID 371322

Nsc645396

Structural Information

Molecular Formula
C27H23ClN2O4
SMILES
C1CN(CCN1C2=CC=CC=C2)C(=O)COC3=CC4=C(C=C3)C(=O)C=C(O4)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C27H23ClN2O4/c28-20-8-6-19(7-9-20)25-17-24(31)23-11-10-22(16-26(23)34-25)33-18-27(32)30-14-12-29(13-15-30)21-4-2-1-3-5-21/h1-11,16-17H,12-15,18H2
InChIKey
KMERLXXTBRECEL-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-7-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.13464 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.141916 214.9
[M+Na]+ 497.123858 221.3
[M-H]- 473.127364 225.0
[M+NH4]+ 492.168463 219.0
[M+K]+ 513.097798 215.2
[M+H-H2O]+ 457.131900 201.0
[M+HCOO]- 519.132841 223.9
[M+CH3COO]- 533.148491 221.8
[M+Na-2H]- 495.109306 215.6
[M]+ 474.13409142 216.3
[M]- 474.13518858 216.3
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.