CID 13813716

100646-00-2

Structural Information

Molecular Formula
C8H5F13
SMILES
CCC(C(C(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C8H5F13/c1-2-3(6(13,14)15,7(16,17)18)4(9,10)5(11,12)8(19,20)21/h2H2,1H3
InChIKey
LRXFRJILXQOPKW-UHFFFAOYSA-N
Compound name
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

7
Patents

348.01837 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.02565 164.7
[M+Na]+ 371.00759 174.2
[M-H]- 347.01109 151.0
[M+NH4]+ 366.05219 177.1
[M+K]+ 386.98153 171.2
[M+H-H2O]+ 331.01563 151.6
[M+HCOO]- 393.01657 165.0
[M+CH3COO]- 407.03222 212.7
[M+Na-2H]- 368.99304 167.9
[M]+ 348.01782 144.6
[M]- 348.01892 144.6
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

patents stripe