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

37
Patents

178.05424 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.061516 132.5
[M+Na]+ 201.043458 143.3
[M-H]- 177.046964 136.7
[M+NH4]+ 196.088063 150.6
[M+K]+ 217.017398 141.6
[M+H-H2O]+ 161.051500 124.2
[M+HCOO]- 223.052441 155.0
[M+CH3COO]- 237.068091 146.9
[M+Na-2H]- 199.028906 139.3
[M]+ 178.05369142 133.4
[M]- 178.05478858 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