CID 125453621

2-bromo-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid

Structural Information

Molecular Formula
C5H2BrF2NO3
SMILES
C1(=C(OC(=N1)Br)C(=O)O)C(F)F
InChI
InChI=1S/C5H2BrF2NO3/c6-5-9-1(3(7)8)2(12-5)4(10)11/h3H,(H,10,11)
InChIKey
OIEHLACJJIWQNP-UHFFFAOYSA-N
Compound name
2-bromo-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.91861 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.92589 139.4
[M+Na]+ 263.90783 152.4
[M-H]- 239.91133 142.0
[M+NH4]+ 258.95243 159.1
[M+K]+ 279.88177 143.3
[M+H-H2O]+ 223.91587 138.0
[M+HCOO]- 285.91681 156.7
[M+CH3COO]- 299.93246 184.5
[M+Na-2H]- 261.89328 143.6
[M]+ 240.91806 156.9
[M]- 240.91916 156.9
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.