CID 2736336

128454-91-1

Structural Information

Molecular Formula
C8H4BrF13
SMILES
C(CBr)C(C(C(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C8H4BrF13/c9-2-1-3(6(14,15)16,7(17,18)19)4(10,11)5(12,13)8(20,21)22/h1-2H2
InChIKey
UVKBMPCVVMQGLN-UHFFFAOYSA-N
Compound name
6-bromo-1,1,1,2,2,3,3-heptafluoro-4,4-bis(trifluoromethyl)hexane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

425.9289 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.93618 193.8
[M+Na]+ 448.91812 206.1
[M-H]- 424.92162 183.2
[M+NH4]+ 443.96272 206.7
[M+K]+ 464.89206 193.6
[M+H-H2O]+ 408.92616 185.6
[M+HCOO]- 470.92710 192.7
[M+CH3COO]- 484.94275 220.0
[M+Na-2H]- 446.90357 195.8
[M]+ 425.92835 191.0
[M]- 425.92945 191.0
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

No patent data available for this compound.