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]+ 241.925886 139.4
[M+Na]+ 263.907828 152.4
[M-H]- 239.911334 142.0
[M+NH4]+ 258.952433 159.1
[M+K]+ 279.881768 143.3
[M+H-H2O]+ 223.915870 138.0
[M+HCOO]- 285.916811 156.7
[M+CH3COO]- 299.932461 184.5
[M+Na-2H]- 261.893276 143.6
[M]+ 240.91806142 156.9
[M]- 240.91915858 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.