CID 5271584

2-bromo-3-fluoropropionic acid methyl ester

Structural Information

Molecular Formula
C4H6BrFO2
SMILES
COC(=O)C(CF)Br
InChI
InChI=1S/C4H6BrFO2/c1-8-4(7)3(5)2-6/h3H,2H2,1H3
InChIKey
BXTYDNLOFHBZFS-UHFFFAOYSA-N
Compound name
methyl 2-bromo-3-fluoropropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

183.95352 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.96080 129.1
[M+Na]+ 206.94274 140.5
[M-H]- 182.94624 131.3
[M+NH4]+ 201.98734 152.4
[M+K]+ 222.91668 131.6
[M+H-H2O]+ 166.95078 129.2
[M+HCOO]- 228.95172 148.8
[M+CH3COO]- 242.96737 178.8
[M+Na-2H]- 204.92819 135.2
[M]+ 183.95297 147.5
[M]- 183.95407 147.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe