CID 5466904

Nsc645392

Structural Information

Molecular Formula
C27H25ClN2O3
SMILES
C1CN(CCN1C2=CC=CC=C2)C(=O)COC3=CC=C(C=C3)/C=C/C(=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C27H25ClN2O3/c28-23-11-9-22(10-12-23)26(31)15-8-21-6-13-25(14-7-21)33-20-27(32)30-18-16-29(17-19-30)24-4-2-1-3-5-24/h1-15H,16-20H2/b15-8+
InChIKey
IVWIVEDYHIYVKO-OVCLIPMQSA-N
Compound name
(E)-1-(4-chlorophenyl)-3-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.15536 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.16264 211.9
[M+Na]+ 483.14458 215.3
[M-H]- 459.14808 219.7
[M+NH4]+ 478.18918 216.6
[M+K]+ 499.11852 207.4
[M+H-H2O]+ 443.15262 198.7
[M+HCOO]- 505.15356 221.5
[M+CH3COO]- 519.16921 217.9
[M+Na-2H]- 481.13003 209.9
[M]+ 460.15481 210.6
[M]- 460.15591 210.6
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.