CID 12097141

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

Structural Information

Molecular Formula
C9H4BrF3N2O
SMILES
C1=CC(=CC=C1C2=NOC(=N2)C(F)(F)F)Br
InChI
InChI=1S/C9H4BrF3N2O/c10-6-3-1-5(2-4-6)7-14-8(16-15-7)9(11,12)13/h1-4H
InChIKey
PWAUGWKEWSIPMU-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

291.94592 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.95320 154.1
[M+Na]+ 314.93514 168.3
[M-H]- 290.93864 158.6
[M+NH4]+ 309.97974 171.5
[M+K]+ 330.90908 157.7
[M+H-H2O]+ 274.94318 151.1
[M+HCOO]- 336.94412 170.7
[M+CH3COO]- 350.95977 194.2
[M+Na-2H]- 312.92059 160.9
[M]+ 291.94537 170.9
[M]- 291.94647 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

literature stripe

Patent stripe

patents stripe