CID 19582836

5-(difluoromethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole

Structural Information

Molecular Formula
C9H5F2N3O3
SMILES
C1=CC(=CC=C1C2=NOC(=N2)C(F)F)[N+](=O)[O-]
InChI
InChI=1S/C9H5F2N3O3/c10-7(11)9-12-8(13-17-9)5-1-3-6(4-2-5)14(15)16/h1-4,7H
InChIKey
HWILFGCWJOJUHU-UHFFFAOYSA-N
Compound name
5-(difluoromethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.02989 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.03717 143.9
[M+Na]+ 264.01911 152.6
[M-H]- 240.02261 147.0
[M+NH4]+ 259.06371 158.1
[M+K]+ 279.99305 147.0
[M+H-H2O]+ 224.02715 138.7
[M+HCOO]- 286.02809 165.4
[M+CH3COO]- 300.04374 184.3
[M+Na-2H]- 262.00456 150.9
[M]+ 241.02934 141.6
[M]- 241.03044 141.6
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

No patent data available for this compound.