CID 19884326

136264-28-3

Structural Information

Molecular Formula
C6H6BrF3O2
SMILES
CCOC(=O)/C(=C/C(F)(F)F)/Br
InChI
InChI=1S/C6H6BrF3O2/c1-2-12-5(11)4(7)3-6(8,9)10/h3H,2H2,1H3/b4-3-
InChIKey
PQHJSEFAYJGCNJ-ARJAWSKDSA-N
Compound name
ethyl (Z)-2-bromo-4,4,4-trifluorobut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

245.95033 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.95761 144.5
[M+Na]+ 268.93955 156.0
[M-H]- 244.94305 144.1
[M+NH4]+ 263.98415 165.4
[M+K]+ 284.91349 145.5
[M+H-H2O]+ 228.94759 143.1
[M+HCOO]- 290.94853 160.3
[M+CH3COO]- 304.96418 187.7
[M+Na-2H]- 266.92500 148.8
[M]+ 245.94978 159.9
[M]- 245.95088 159.9
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