CID 2736337

128454-94-4

Structural Information

Molecular Formula
C8H2BrF13
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/C8H2BrF13/c9-2-1-3(6(14,15)16,7(17,18)19)4(10,11)5(12,13)8(20,21)22/h1-2H
InChIKey
KVLSPRHWDKLGCE-UHFFFAOYSA-N
Compound name
1-bromo-4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

423.91324 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.92052 192.1
[M+Na]+ 446.90246 204.7
[M-H]- 422.90596 181.6
[M+NH4]+ 441.94706 205.0
[M+K]+ 462.87640 191.7
[M+H-H2O]+ 406.91050 184.0
[M+HCOO]- 468.91144 191.2
[M+CH3COO]- 482.92709 218.5
[M+Na-2H]- 444.88791 194.2
[M]+ 423.91269 188.6
[M]- 423.91379 188.6
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.