CID 58575897

Methyl 3-bromo-4,5-difluorobenzoate

Structural Information

Molecular Formula
C8H5BrF2O2
SMILES
COC(=O)C1=CC(=C(C(=C1)Br)F)F
InChI
InChI=1S/C8H5BrF2O2/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3H,1H3
InChIKey
KDMXMSNYYICQEL-UHFFFAOYSA-N
Compound name
methyl 3-bromo-4,5-difluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

249.9441 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.951376 141.0
[M+Na]+ 272.933318 154.5
[M-H]- 248.936824 145.6
[M+NH4]+ 267.977923 162.3
[M+K]+ 288.907258 143.8
[M+H-H2O]+ 232.941360 139.8
[M+HCOO]- 294.942301 160.9
[M+CH3COO]- 308.957951 190.6
[M+Na-2H]- 270.918766 146.1
[M]+ 249.94355142 159.2
[M]- 249.94464858 159.2
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