CID 3009609

Schembl16972915

Structural Information

Molecular Formula
C27H24Cl2N2O3
SMILES
CC1C(N(C(CC1=O)C2=CC=C(C=C2)Cl)OCCC3=NC4=CC=CC=C4O3)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C27H24Cl2N2O3/c1-17-24(32)16-23(18-6-10-20(28)11-7-18)31(27(17)19-8-12-21(29)13-9-19)33-15-14-26-30-22-4-2-3-5-25(22)34-26/h2-13,17,23,27H,14-16H2,1H3
InChIKey
DSOBWZQFLXRJDU-UHFFFAOYSA-N
Compound name
1-[2-(1,3-benzoxazol-2-yl)ethoxy]-2,6-bis(4-chlorophenyl)-3-methylpiperidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

494.1164 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.12368 221.5
[M+Na]+ 517.10562 231.2
[M-H]- 493.10912 232.0
[M+NH4]+ 512.15022 228.3
[M+K]+ 533.07956 223.5
[M+H-H2O]+ 477.11366 209.3
[M+HCOO]- 539.11460 228.2
[M+CH3COO]- 553.13025 229.3
[M+Na-2H]- 515.09107 218.4
[M]+ 494.11585 227.5
[M]- 494.11695 227.5
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.