CID 44717276

161094-94-6

Structural Information

Molecular Formula

C₉H₁₂F₇I

SMILES

CCCCC(CC(C(F)(F)F)(C(F)(F)F)F)I

InChI

InChI=1S/C9H12F7I/c1-2-3-4-6(17)5-7(10,8(11,12)13)9(14,15)16/h6H,2-5H2,1H3

InChIKey

IJWSNNHYHDWJKB-UHFFFAOYSA-N

Compound name

1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)octane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 3
Patents: 379.9872 Da
Monoisotopic Mass: 6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	380.994476	161.7
[M+Na]+	402.976418	162.2
[M-H]-	378.979924	147.1
[M+NH4]+	398.021023	173.2
[M+K]+	418.950358	165.4
[M+H-H2O]+	362.984460	148.7
[M+HCOO]-	424.985401	167.0
[M+CH3COO]-	439.001051	207.3
[M+Na-2H]-	400.961866	151.9
[M]+	379.98665142	150.6
[M]-	379.98774858	150.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe