CID 11203820

5-bromo-5'-(tridecafluorohexyl)-2,2'-bithiophene

Structural Information

Molecular Formula
C14H4BrF13S2
SMILES
C1=C(SC(=C1)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C2=CC=C(S2)Br
InChI
InChI=1S/C14H4BrF13S2/c15-8-4-2-6(30-8)5-1-3-7(29-5)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)28/h1-4H
InChIKey
VOBUCWYYRVENGT-UHFFFAOYSA-N
Compound name
2-bromo-5-[5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)thiophen-2-yl]thiophene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

7
Patents

561.87305 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.88033 205.5
[M+Na]+ 584.86227 220.0
[M-H]- 560.86577 201.3
[M+NH4]+ 579.90687 217.9
[M+K]+ 600.83621 206.0
[M+H-H2O]+ 544.87031 197.4
[M+HCOO]- 606.87125 200.6
[M+CH3COO]- 620.88690 235.9
[M+Na-2H]- 582.84772 204.7
[M]+ 561.87250 209.9
[M]- 561.87360 209.9
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