CID 165942919

3-(3-bromophenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole

Structural Information

Molecular Formula
C9H4BrF3N2O
SMILES
C1=CC(=CC(=C1)Br)C2=NOC(=N2)C(F)(F)F
InChI
InChI=1S/C9H4BrF3N2O/c10-6-3-1-2-5(4-6)7-14-8(16-15-7)9(11,12)13/h1-4H
InChIKey
ZSRRYVCQQOTWSM-UHFFFAOYSA-N
Compound name
3-(3-bromophenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.94592 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.953196 154.1
[M+Na]+ 314.935138 168.3
[M-H]- 290.938644 158.6
[M+NH4]+ 309.979743 171.5
[M+K]+ 330.909078 157.7
[M+H-H2O]+ 274.943180 151.1
[M+HCOO]- 336.944121 170.7
[M+CH3COO]- 350.959771 194.2
[M+Na-2H]- 312.920586 160.9
[M]+ 291.94537142 170.9
[M]- 291.94646858 170.9
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.