CID 2395940

(3z,5e)-3,5-bis[(4-bromophenyl)methylidene]-1-ethylpiperidin-4-one

Structural Information

Molecular Formula
C21H19Br2NO
SMILES
CCN1C/C(=C\C2=CC=C(C=C2)Br)/C(=O)/C(=C\C3=CC=C(C=C3)Br)/C1
InChI
InChI=1S/C21H19Br2NO/c1-2-24-13-17(11-15-3-7-19(22)8-4-15)21(25)18(14-24)12-16-5-9-20(23)10-6-16/h3-12H,2,13-14H2,1H3/b17-11-,18-12+
InChIKey
MHYXNBSIQMFQCB-MJZABRMRSA-N
Compound name
(3Z,5E)-3,5-bis[(4-bromophenyl)methylidene]-1-ethylpiperidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

458.98334 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.99062 181.6
[M+Na]+ 481.97256 190.0
[M-H]- 457.97606 191.1
[M+NH4]+ 477.01716 194.4
[M+K]+ 497.94650 173.1
[M+H-H2O]+ 441.98060 188.1
[M+HCOO]- 503.98154 193.3
[M+CH3COO]- 517.99719 226.4
[M+Na-2H]- 479.95801 183.1
[M]+ 458.98279 212.6
[M]- 458.98389 212.6
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

patents stripe