CID 7172305

5-phenylisoxazole-3-carboxaldehyde

Structural Information

Molecular Formula
C10H7NO2
SMILES
C1=CC=C(C=C1)C2=CC(=NO2)C=O
InChI
InChI=1S/C10H7NO2/c12-7-9-6-10(13-11-9)8-4-2-1-3-5-8/h1-7H
InChIKey
QRHAQXZGSWFBOK-UHFFFAOYSA-N
Compound name
5-phenyl-1,2-oxazole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

140
Patents

173.04768 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.054956 132.1
[M+Na]+ 196.036898 141.8
[M-H]- 172.040404 138.8
[M+NH4]+ 191.081503 151.5
[M+K]+ 212.010838 140.4
[M+H-H2O]+ 156.044940 125.3
[M+HCOO]- 218.045881 157.1
[M+CH3COO]- 232.061531 176.8
[M+Na-2H]- 194.022346 140.0
[M]+ 173.04713142 134.3
[M]- 173.04822858 134.3
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