CID 46739483

Methyl 5-bromo-2,3-difluorobenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

249.9441 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.95138 141.0
[M+Na]+ 272.93332 154.5
[M-H]- 248.93682 145.6
[M+NH4]+ 267.97792 162.3
[M+K]+ 288.90726 143.8
[M+H-H2O]+ 232.94136 139.8
[M+HCOO]- 294.94230 160.9
[M+CH3COO]- 308.95795 190.6
[M+Na-2H]- 270.91877 146.1
[M]+ 249.94355 159.2
[M]- 249.94465 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