CID 2774862

115347-68-7

Structural Information

Molecular Formula

C₈H₄F₁₃I

SMILES

C(CI)C(C(C(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C8H4F13I/c9-4(10,5(11,12)8(19,20)21)3(1-2-22,6(13,14)15)7(16,17)18/h1-2H2

InChIKey

SHTVHUOLQCOSDS-UHFFFAOYSA-N

Compound name

1,1,1,2,2,3,3-heptafluoro-6-iodo-4,4-bis(trifluoromethyl)hexane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 5
Patents: 473.915 Da
Monoisotopic Mass: 6.7
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]+	474.922276	172.9
[M+Na]+	496.904218	175.9
[M-H]-	472.907724	154.0
[M+NH4]+	491.948823	180.5
[M+K]+	512.878158	177.9
[M+H-H2O]+	456.912260	157.1
[M+HCOO]-	518.913201	169.7
[M+CH3COO]-	532.928851	221.3
[M+Na-2H]-	494.889666	165.3
[M]+	473.91445142	152.1
[M]-	473.91554858	152.1

Literature stripe

literature stripe

Patent stripe

patents stripe