CID 170066

38550-46-8

Structural Information

Molecular Formula

C₁₃H₆F₂₁IO

SMILES

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

InChI

InChI=1S/C13H6F21IO/c14-4(15,1-3(35)2-36)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)34/h3,36H,1-2H2

InChIKey

QUGHSSKHWRLWSL-UHFFFAOYSA-N

Compound name

4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-iodotridecan-1-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1
Patents: 703.9128 Da
Monoisotopic Mass: 8.1
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]+	704.920076	214.6
[M+Na]+	726.902018	218.5
[M-H]-	702.905524	222.5
[M+NH4]+	721.946623	224.1
[M+K]+	742.875958	230.0
[M+H-H2O]+	686.910060	202.2
[M+HCOO]-	748.911001	229.3
[M+CH3COO]-	762.926651	253.7
[M+Na-2H]-	724.887466	212.0
[M]+	703.91225142	210.6
[M]-	703.91334858	210.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe