CID 70318

939-05-9

Structural Information

Molecular Formula
C9H7NO2
SMILES
C1=CC=C(C=C1)C2=CC(=O)NO2
InChI
InChI=1S/C9H7NO2/c11-9-6-8(12-10-9)7-4-2-1-3-5-7/h1-6H,(H,10,11)
InChIKey
AFVFIJAYAFTQRB-UHFFFAOYSA-N
Compound name
5-phenyl-1,2-oxazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

80
Patents

161.04768 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.05496 128.5
[M+Na]+ 184.03690 138.1
[M-H]- 160.04040 133.9
[M+NH4]+ 179.08150 147.7
[M+K]+ 200.01084 136.0
[M+H-H2O]+ 144.04494 122.1
[M+HCOO]- 206.04588 152.3
[M+CH3COO]- 220.06153 143.1
[M+Na-2H]- 182.02235 136.4
[M]+ 161.04713 128.4
[M]- 161.04823 128.4
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