CID 54772357

3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole

Structural Information

Molecular Formula
C9H7FN2O
SMILES
CC1=C(C=C(C=C1)C2=NOC=N2)F
InChI
InChI=1S/C9H7FN2O/c1-6-2-3-7(4-8(6)10)9-11-5-13-12-9/h2-5H,1H3
InChIKey
YCWDOQVXUVNYLQ-UHFFFAOYSA-N
Compound name
3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

178.05424 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.06152 132.5
[M+Na]+ 201.04346 143.3
[M-H]- 177.04696 136.7
[M+NH4]+ 196.08806 150.6
[M+K]+ 217.01740 141.6
[M+H-H2O]+ 161.05150 124.2
[M+HCOO]- 223.05244 155.0
[M+CH3COO]- 237.06809 146.9
[M+Na-2H]- 199.02891 139.3
[M]+ 178.05369 133.4
[M]- 178.05479 133.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe