CID 1549539

4-(4-bromo-benzylidene)-2-phenyl-4h-oxazol-5-one

Structural Information

Molecular Formula
C16H10BrNO2
SMILES
C1=CC=C(C=C1)C2=N/C(=C/C3=CC=C(C=C3)Br)/C(=O)O2
InChI
InChI=1S/C16H10BrNO2/c17-13-8-6-11(7-9-13)10-14-16(19)20-15(18-14)12-4-2-1-3-5-12/h1-10H/b14-10+
InChIKey
FKVLAHXEKNXHCF-GXDHUFHOSA-N
Compound name
(4E)-4-[(4-bromophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

326.9895 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.99678 167.5
[M+Na]+ 349.97872 179.6
[M-H]- 325.98222 179.3
[M+NH4]+ 345.02332 184.4
[M+K]+ 365.95266 168.3
[M+H-H2O]+ 309.98676 166.2
[M+HCOO]- 371.98770 188.1
[M+CH3COO]- 386.00335 181.8
[M+Na-2H]- 347.96417 172.4
[M]+ 326.98895 186.4
[M]- 326.99005 186.4
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