CID 5904560

4-(3-bromo-4-methoxybenzylidene)-2-phenyl-2-oxazolin-5-one

Structural Information

Molecular Formula
C17H12BrNO3
SMILES
COC1=C(C=C(C=C1)/C=C/2\C(=O)OC(=N2)C3=CC=CC=C3)Br
InChI
InChI=1S/C17H12BrNO3/c1-21-15-8-7-11(9-13(15)18)10-14-17(20)22-16(19-14)12-5-3-2-4-6-12/h2-10H,1H3/b14-10+
InChIKey
PYNJCYGRCDLSDU-GXDHUFHOSA-N
Compound name
(4E)-4-[(3-bromo-4-methoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.00006 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.007336 174.5
[M+Na]+ 379.989278 186.7
[M-H]- 355.992784 186.5
[M+NH4]+ 375.033883 190.4
[M+K]+ 395.963218 175.9
[M+H-H2O]+ 339.997320 173.0
[M+HCOO]- 401.998261 194.9
[M+CH3COO]- 416.013911 188.6
[M+Na-2H]- 377.974726 178.3
[M]+ 356.99951142 195.4
[M]- 357.00060858 195.4
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.