CID 122360872

155401-47-1

Structural Information

Molecular Formula
C17H22BrF13
SMILES
C(CCCCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCCCCBr
InChI
InChI=1S/C17H22BrF13/c18-11-9-7-5-3-1-2-4-6-8-10-12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)31/h1-11H2
InChIKey
LDUXQPXCIDUCDA-UHFFFAOYSA-N
Compound name
17-bromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoroheptadecane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

552.0697 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.07698 210.3
[M+Na]+ 575.05892 216.0
[M-H]- 551.06242 208.6
[M+NH4]+ 570.10352 215.4
[M+K]+ 591.03286 222.5
[M+H-H2O]+ 535.06696 223.8
[M+HCOO]- 597.06790 226.9
[M+CH3COO]- 611.08355 243.6
[M+Na-2H]- 573.04437 231.4
[M]+ 552.06915 207.8
[M]- 552.07025 207.8
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.