CID 13698343

Methyl 3-bromo-2,2-difluoropropanoate

Structural Information

Molecular Formula
C4H5BrF2O2
SMILES
COC(=O)C(CBr)(F)F
InChI
InChI=1S/C4H5BrF2O2/c1-9-3(8)4(6,7)2-5/h2H2,1H3
InChIKey
ZHPUJTGFHOCWAD-UHFFFAOYSA-N
Compound name
methyl 3-bromo-2,2-difluoropropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

201.9441 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.951376 132.8
[M+Na]+ 224.933318 144.8
[M-H]- 200.936824 133.8
[M+NH4]+ 219.977923 155.5
[M+K]+ 240.907258 135.4
[M+H-H2O]+ 184.941360 132.5
[M+HCOO]- 246.942301 150.9
[M+CH3COO]- 260.957951 180.8
[M+Na-2H]- 222.918766 139.9
[M]+ 201.94355142 150.1
[M]- 201.94464858 150.1
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