CID 6519338

1-benzyl-3,5-bis(3-bromobenzylidene)piperidin-4-one

Structural Information

Molecular Formula
C26H21Br2NO
SMILES
C\1N(C/C(=C\C2=CC(=CC=C2)Br)/C(=O)/C1=C/C3=CC(=CC=C3)Br)CC4=CC=CC=C4
InChI
InChI=1S/C26H21Br2NO/c27-24-10-4-8-20(14-24)12-22-17-29(16-19-6-2-1-3-7-19)18-23(26(22)30)13-21-9-5-11-25(28)15-21/h1-15H,16-18H2/b22-12+,23-13+
InChIKey
ZMOQKKYNUHULNB-FWSOMWAYSA-N
Compound name
(3E,5E)-1-benzyl-3,5-bis[(3-bromophenyl)methylidene]piperidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

520.99896 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.00624 199.4
[M+Na]+ 543.98818 206.2
[M-H]- 519.99168 210.5
[M+NH4]+ 539.03278 209.5
[M+K]+ 559.96212 189.6
[M+H-H2O]+ 503.99622 205.0
[M+HCOO]- 565.99716 210.4
[M+CH3COO]- 580.01281 208.5
[M+Na-2H]- 541.97363 199.9
[M]+ 520.99841 229.2
[M]- 520.99951 229.2
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

patents stripe