CID 46242928

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-iodooct-1-yne

Structural Information

Molecular Formula
C8F13I
SMILES
C(#CI)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C8F13I/c9-3(10,1-2-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21
InChIKey
JWOJAGFUNODSPU-UHFFFAOYSA-N
Compound name
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-iodooct-1-yne
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

469.8837 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.89098 161.2
[M+Na]+ 492.87292 164.5
[M-H]- 468.87642 143.1
[M+NH4]+ 487.91752 167.3
[M+K]+ 508.84686 167.2
[M+H-H2O]+ 452.88096 141.3
[M+HCOO]- 514.88190 155.9
[M+CH3COO]- 528.89755 224.4
[M+Na-2H]- 490.85837 154.2
[M]+ 469.88315 137.0
[M]- 469.88425 137.0
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

No patent data available for this compound.