CID 5717022

Chembl4074953

Structural Information

Molecular Formula
C15H13NO2
SMILES
COC1=CC=C(C=C1)C(=O)/C=C/C2=CN=CC=C2
InChI
InChI=1S/C15H13NO2/c1-18-14-7-5-13(6-8-14)15(17)9-4-12-3-2-10-16-11-12/h2-11H,1H3/b9-4+
InChIKey
WPXOTBIFJKUITB-RUDMXATFSA-N
Compound name
(E)-1-(4-methoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

239.09464 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.101916 153.4
[M+Na]+ 262.083858 160.8
[M-H]- 238.087364 158.6
[M+NH4]+ 257.128463 169.3
[M+K]+ 278.057798 156.9
[M+H-H2O]+ 222.091900 145.0
[M+HCOO]- 284.092841 176.0
[M+CH3COO]- 298.108491 191.4
[M+Na-2H]- 260.069306 159.1
[M]+ 239.09409142 154.4
[M]- 239.09518858 154.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe