CID 18366

3108-05-2

Structural Information

Molecular Formula

C₈H₈F₇IO₂

SMILES

CC(=O)OCC(CC(C(C(F)(F)F)(F)F)(F)F)I

InChI

InChI=1S/C8H8F7IO2/c1-4(17)18-3-5(16)2-6(9,10)7(11,12)8(13,14)15/h5H,2-3H2,1H3

InChIKey

TYWLMXXVTNXETF-UHFFFAOYSA-N

Compound name

(4,4,5,5,6,6,6-heptafluoro-2-iodohexyl) acetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1
Patents: 395.9457 Da
Monoisotopic Mass: 3.9
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]+	396.95298	161.9
[M+Na]+	418.93492	162.8
[M-H]-	394.93842	147.6
[M+NH4]+	413.97952	172.7
[M+K]+	434.90886	167.0
[M+H-H2O]+	378.94296	149.0
[M+HCOO]-	440.94390	167.3
[M+CH3COO]-	454.95955	207.8
[M+Na-2H]-	416.92037	152.0
[M]+	395.94515	152.0
[M]-	395.94625	152.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe