CID 5271585

Methyl 2-bromo-3-fluorobutanoate

Structural Information

Molecular Formula
C5H8BrFO2
SMILES
CC(C(C(=O)OC)Br)F
InChI
InChI=1S/C5H8BrFO2/c1-3(7)4(6)5(8)9-2/h3-4H,1-2H3
InChIKey
PMUOQXIHTCAWAD-UHFFFAOYSA-N
Compound name
methyl 2-bromo-3-fluorobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

197.96918 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.97646 134.2
[M+Na]+ 220.95840 144.9
[M-H]- 196.96190 136.2
[M+NH4]+ 216.00300 156.9
[M+K]+ 236.93234 136.2
[M+H-H2O]+ 180.96644 134.1
[M+HCOO]- 242.96738 152.6
[M+CH3COO]- 256.98303 182.5
[M+Na-2H]- 218.94385 138.5
[M]+ 197.96863 152.3
[M]- 197.96973 152.3
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

No patent data available for this compound.