CID 689546

4-(4-methoxybenzylidene)-2-phenyl-2-oxazolin-5-one

Structural Information

Molecular Formula
C17H13NO3
SMILES
COC1=CC=C(C=C1)/C=C/2\C(=O)OC(=N2)C3=CC=CC=C3
InChI
InChI=1S/C17H13NO3/c1-20-14-9-7-12(8-10-14)11-15-17(19)21-16(18-15)13-5-3-2-4-6-13/h2-11H,1H3/b15-11+
InChIKey
MGAHWEWWFYOBNW-RVDMUPIBSA-N
Compound name
(4E)-4-[(4-methoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

8
Patents

279.08954 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.09682 162.4
[M+Na]+ 302.07876 171.3
[M-H]- 278.08226 172.0
[M+NH4]+ 297.12336 177.3
[M+K]+ 318.05270 167.8
[M+H-H2O]+ 262.08680 153.9
[M+HCOO]- 324.08774 185.3
[M+CH3COO]- 338.10339 175.2
[M+Na-2H]- 300.06421 166.1
[M]+ 279.08899 164.3
[M]- 279.09009 164.3
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