CID 137292

3,5-diphenylisoxazole

Structural Information

Molecular Formula
C15H11NO
SMILES
C1=CC=C(C=C1)C2=CC(=NO2)C3=CC=CC=C3
InChI
InChI=1S/C15H11NO/c1-3-7-12(8-4-1)14-11-15(17-16-14)13-9-5-2-6-10-13/h1-11H
InChIKey
HECRDSFKLUVCAY-UHFFFAOYSA-N
Compound name
3,5-diphenyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

93
Patents

221.08406 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.091336 146.8
[M+Na]+ 244.073278 155.4
[M-H]- 220.076784 156.2
[M+NH4]+ 239.117883 163.7
[M+K]+ 260.047218 152.2
[M+H-H2O]+ 204.081320 138.5
[M+HCOO]- 266.082261 171.0
[M+CH3COO]- 280.097911 160.5
[M+Na-2H]- 242.058726 154.0
[M]+ 221.08351142 147.3
[M]- 221.08460858 147.3
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