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]+ 475.14192 214.9
[M+Na]+ 497.12386 221.3
[M-H]- 473.12736 225.0
[M+NH4]+ 492.16846 219.0
[M+K]+ 513.09780 215.2
[M+H-H2O]+ 457.13190 201.0
[M+HCOO]- 519.13284 223.9
[M+CH3COO]- 533.14849 221.8
[M+Na-2H]- 495.10931 215.6
[M]+ 474.13409 216.3
[M]- 474.13519 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.