CID 3729078

3-bromo-4-ethoxy-1,1,1-trifluorobut-3-en-2-one

Structural Information

Molecular Formula
C6H6BrF3O2
SMILES
CCOC=C(C(=O)C(F)(F)F)Br
InChI
InChI=1S/C6H6BrF3O2/c1-2-12-3-4(7)5(11)6(8,9)10/h3H,2H2,1H3
InChIKey
ONAMOZNIUGKDIK-UHFFFAOYSA-N
Compound name
3-bromo-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

245.95033 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.95761 144.4
[M+Na]+ 268.93955 155.8
[M-H]- 244.94305 143.9
[M+NH4]+ 263.98415 165.2
[M+K]+ 284.91349 145.2
[M+H-H2O]+ 228.94759 142.9
[M+HCOO]- 290.94853 160.1
[M+CH3COO]- 304.96418 188.4
[M+Na-2H]- 266.92500 148.7
[M]+ 245.94978 159.8
[M]- 245.95088 159.8
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