CID 81588773

2-bromo-5-(difluoromethoxy)benzoic acid

Structural Information

Molecular Formula
C8H5BrF2O3
SMILES
C1=CC(=C(C=C1OC(F)F)C(=O)O)Br
InChI
InChI=1S/C8H5BrF2O3/c9-6-2-1-4(14-8(10)11)3-5(6)7(12)13/h1-3,8H,(H,12,13)
InChIKey
DOFWCBUILGUUQF-UHFFFAOYSA-N
Compound name
2-bromo-5-(difluoromethoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

265.939 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.94628 145.7
[M+Na]+ 288.92822 157.4
[M-H]- 264.93172 148.5
[M+NH4]+ 283.97282 165.1
[M+K]+ 304.90216 146.6
[M+H-H2O]+ 248.93626 144.1
[M+HCOO]- 310.93720 163.3
[M+CH3COO]- 324.95285 190.4
[M+Na-2H]- 286.91367 149.6
[M]+ 265.93845 162.5
[M]- 265.93955 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