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]+ 358.00734 174.5
[M+Na]+ 379.98928 186.7
[M-H]- 355.99278 186.5
[M+NH4]+ 375.03388 190.4
[M+K]+ 395.96322 175.9
[M+H-H2O]+ 339.99732 173.0
[M+HCOO]- 401.99826 194.9
[M+CH3COO]- 416.01391 188.6
[M+Na-2H]- 377.97473 178.3
[M]+ 356.99951 195.4
[M]- 357.00061 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.