CID 53425269

3-(4-fluorophenyl)-5(4h)-isoxazolone

Structural Information

Molecular Formula
C9H6FNO2
SMILES
C1C(=NOC1=O)C2=CC=C(C=C2)F
InChI
InChI=1S/C9H6FNO2/c10-7-3-1-6(2-4-7)8-5-9(12)13-11-8/h1-4H,5H2
InChIKey
SLAPGJIZFLGUQQ-UHFFFAOYSA-N
Compound name
3-(4-fluorophenyl)-4H-1,2-oxazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

179.03825 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.04553 131.5
[M+Na]+ 202.02747 141.5
[M-H]- 178.03097 136.9
[M+NH4]+ 197.07207 150.8
[M+K]+ 218.00141 140.1
[M+H-H2O]+ 162.03551 124.1
[M+HCOO]- 224.03645 154.4
[M+CH3COO]- 238.05210 178.0
[M+Na-2H]- 200.01292 137.6
[M]+ 179.03770 131.2
[M]- 179.03880 131.2
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