CID 2777998

4-bromo-1,1,1-trifluoro-2-(trifluoromethyl)butane

Structural Information

Molecular Formula
C5H5BrF6
SMILES
C(CBr)C(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C5H5BrF6/c6-2-1-3(4(7,8)9)5(10,11)12/h3H,1-2H2
InChIKey
YYQXPSJUSBJZJI-UHFFFAOYSA-N
Compound name
4-bromo-1,1,1-trifluoro-2-(trifluoromethyl)butane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

257.94788 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.95516 149.8
[M+Na]+ 280.93710 161.7
[M-H]- 256.94060 145.9
[M+NH4]+ 275.98170 170.0
[M+K]+ 296.91104 150.5
[M+H-H2O]+ 240.94514 146.4
[M+HCOO]- 302.94608 161.3
[M+CH3COO]- 316.96173 191.7
[M+Na-2H]- 278.92255 153.9
[M]+ 257.94733 159.3
[M]- 257.94843 159.3
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