CID 77036

3486-08-6

Structural Information

Molecular Formula

C₇F₁₅I

SMILES

C(C(C(C(C(F)(F)I)(F)F)(F)F)(F)F)(C(F)(F)F)(C(F)(F)F)F

InChI

InChI=1S/C7F15I/c8-1(5(15,16)17,6(18,19)20)2(9,10)3(11,12)4(13,14)7(21,22)23

InChIKey

OUFXTVSYOAPUKM-UHFFFAOYSA-N

Compound name

1,1,1,2,3,3,4,4,5,5,6,6-dodecafluoro-6-iodo-2-(trifluoromethyl)hexane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 71
Patents: 495.88052 Da
Monoisotopic Mass: 6.1
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]+	496.887796	174.3
[M+Na]+	518.869738	178.1
[M-H]-	494.873244	154.6
[M+NH4]+	513.914343	192.4
[M+K]+	534.843678	180.0
[M+H-H2O]+	478.877780	157.8
[M+HCOO]-	540.878721	205.6
[M+CH3COO]-	554.894371	225.2
[M+Na-2H]-	516.855186	167.5
[M]+	495.87997142	149.9
[M]-	495.88106858	149.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe