CID 165707057

2742653-04-7

Structural Information

Molecular Formula
C6H4BrF2NO3
SMILES
COC(=O)C1=COC(=N1)C(F)(F)Br
InChI
InChI=1S/C6H4BrF2NO3/c1-12-4(11)3-2-13-5(10-3)6(7,8)9/h2H,1H3
InChIKey
HZALAXYVVHXLNX-UHFFFAOYSA-N
Compound name
methyl 2-[bromo(difluoro)methyl]-1,3-oxazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.93427 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.94155 144.0
[M+Na]+ 277.92349 157.1
[M-H]- 253.92699 147.8
[M+NH4]+ 272.96809 163.9
[M+K]+ 293.89743 148.6
[M+H-H2O]+ 237.93153 142.8
[M+HCOO]- 299.93247 162.0
[M+CH3COO]- 313.94812 187.4
[M+Na-2H]- 275.90894 150.8
[M]+ 254.93372 163.4
[M]- 254.93482 163.4
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.