CID 137553609

2-bromo-6-(difluoromethoxy)benzoic acid

Structural Information

Molecular Formula
C8H5BrF2O3
SMILES
C1=CC(=C(C(=C1)Br)C(=O)O)OC(F)F
InChI
InChI=1S/C8H5BrF2O3/c9-4-2-1-3-5(14-8(10)11)6(4)7(12)13/h1-3,8H,(H,12,13)
InChIKey
OEKHYPMLZQUYDZ-UHFFFAOYSA-N
Compound name
2-bromo-6-(difluoromethoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

265.939 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.946276 145.7
[M+Na]+ 288.928218 157.4
[M-H]- 264.931724 148.5
[M+NH4]+ 283.972823 165.1
[M+K]+ 304.902158 146.6
[M+H-H2O]+ 248.936260 144.1
[M+HCOO]- 310.937201 163.3
[M+CH3COO]- 324.952851 190.4
[M+Na-2H]- 286.913666 149.6
[M]+ 265.93845142 162.5
[M]- 265.93954858 162.5
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

patents stripe