CID 12982545

3-(4-fluorophenyl)isoxazole

Structural Information

Molecular Formula
C9H6FNO
SMILES
C1=CC(=CC=C1C2=NOC=C2)F
InChI
InChI=1S/C9H6FNO/c10-8-3-1-7(2-4-8)9-5-6-12-11-9/h1-6H
InChIKey
JTIYGAJCKRGUBV-UHFFFAOYSA-N
Compound name
3-(4-fluorophenyl)-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

163.04333 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.05061 127.8
[M+Na]+ 186.03255 137.7
[M-H]- 162.03605 133.1
[M+NH4]+ 181.07715 147.7
[M+K]+ 202.00649 136.2
[M+H-H2O]+ 146.04059 120.3
[M+HCOO]- 208.04153 151.7
[M+CH3COO]- 222.05718 142.7
[M+Na-2H]- 184.01800 135.6
[M]+ 163.04278 127.8
[M]- 163.04388 127.8
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