PubChemLite - 3248-63-3 (C15F31I)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C15F31I/c16-1(13(39,40)41,14(42,43)44)2(17,18)3(19,20)4(21,22)5(23,24)6(25,26)7(27,28)8(29,30)9(31,32)10(33,34)11(35,36)12(37,38)15(45,46)47

InChIKey

CCRYUWIVRLYGBO-UHFFFAOYSA-N

Compound name

1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14-octacosafluoro-14-iodo-2-(trifluoromethyl)tetradecane

Related CIDs

2D Structure

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]+	896.86228	152.5
[M+Na]+	918.84422	152.5
[M+NH4]+	913.88882	152.5
[M+K]+	934.81816	152.5
[M-H]-	894.84772	152.5
[M+Na-2H]-	916.82967	152.5
[M]+	895.85445	152.5
[M]-	895.85555	152.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

896.86228

152.5

[M+Na]+

918.84422

152.5

[M+NH4]+

913.88882

152.5

[M+K]+

934.81816

152.5

[M-H]-

894.84772

152.5

[M+Na-2H]-

916.82967

152.5

[M]+

895.85445

152.5

[M]-

895.85555

152.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

3248-63-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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