CID 74892062

3-bromo-4-trifluoromethyl-isoxazole

Structural Information

Molecular Formula
C4HBrF3NO
SMILES
C1=C(C(=NO1)Br)C(F)(F)F
InChI
InChI=1S/C4HBrF3NO/c5-3-2(1-10-9-3)4(6,7)8/h1H
InChIKey
OYOSUPWUVOHYNZ-UHFFFAOYSA-N
Compound name
3-bromo-4-(trifluoromethyl)-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.91936 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.92664 134.2
[M+Na]+ 237.90858 148.4
[M-H]- 213.91208 136.9
[M+NH4]+ 232.95318 155.9
[M+K]+ 253.88252 139.3
[M+H-H2O]+ 197.91662 132.7
[M+HCOO]- 259.91756 152.2
[M+CH3COO]- 273.93321 180.8
[M+Na-2H]- 235.89403 142.4
[M]+ 214.91881 150.4
[M]- 214.91991 150.4
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

No patent data available for this compound.