CID 20029276

(3,3,4,4,5,5,6,6,6-nonafluoro-1-iodohexyl)cyclohexane

Structural Information

Molecular Formula
C12H14F9I
SMILES
C1CCC(CC1)C(CC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)I
InChI
InChI=1S/C12H14F9I/c13-9(14,6-8(22)7-4-2-1-3-5-7)10(15,16)11(17,18)12(19,20)21/h7-8H,1-6H2
InChIKey
LBOAVJIKQMPRPT-UHFFFAOYSA-N
Compound name
(3,3,4,4,5,5,6,6,6-nonafluoro-1-iodohexyl)cyclohexane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

455.99966 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.00694 175.6
[M+Na]+ 478.98888 174.0
[M-H]- 454.99238 160.7
[M+NH4]+ 474.03348 183.5
[M+K]+ 494.96282 176.0
[M+H-H2O]+ 438.99692 160.3
[M+HCOO]- 500.99786 174.0
[M+CH3COO]- 515.01351 218.6
[M+Na-2H]- 476.97433 164.6
[M]+ 455.99911 156.5
[M]- 456.00021 156.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe