CID 44840

63867-09-4

Structural Information

Molecular Formula
C5H3BrF6O2
SMILES
COC(=O)C(C(C(F)(F)F)(F)F)(F)Br
InChI
InChI=1S/C5H3BrF6O2/c1-14-2(13)3(6,7)4(8,9)5(10,11)12/h1H3
InChIKey
WICGPZDMJXOYON-UHFFFAOYSA-N
Compound name
methyl 2-bromo-2,3,3,4,4,4-hexafluorobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.92206 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.92934 153.2
[M+Na]+ 310.91128 165.6
[M-H]- 286.91478 149.6
[M+NH4]+ 305.95588 172.1
[M+K]+ 326.88522 155.1
[M+H-H2O]+ 270.91932 150.0
[M+HCOO]- 332.92026 163.9
[M+CH3COO]- 346.93591 194.7
[M+Na-2H]- 308.89673 158.5
[M]+ 287.92151 164.0
[M]- 287.92261 164.0
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.