CID 1549989

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

Structural Information

Molecular Formula
C16H10N2O4
SMILES
C1=CC=C(C=C1)C2=N/C(=C/C3=CC=C(C=C3)[N+](=O)[O-])/C(=O)O2
InChI
InChI=1S/C16H10N2O4/c19-16-14(10-11-6-8-13(9-7-11)18(20)21)17-15(22-16)12-4-2-1-3-5-12/h1-10H/b14-10+
InChIKey
QRDLKEDMXPGLTP-GXDHUFHOSA-N
Compound name
(4E)-4-[(4-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

294.06406 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.07134 165.8
[M+Na]+ 317.05328 172.9
[M-H]- 293.05678 175.4
[M+NH4]+ 312.09788 178.7
[M+K]+ 333.02722 165.4
[M+H-H2O]+ 277.06132 161.4
[M+HCOO]- 339.06226 189.6
[M+CH3COO]- 353.07791 193.6
[M+Na-2H]- 315.03873 171.6
[M]+ 294.06351 164.4
[M]- 294.06461 164.4
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