PubChemLite - 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14-nonacosafluoro-16-iodohexadecane (C16H4F29I)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C16H4F29I/c17-3(18,1-2-46)4(19,20)5(21,22)6(23,24)7(25,26)8(27,28)9(29,30)10(31,32)11(33,34)12(35,36)13(37,38)14(39,40)15(41,42)16(43,44)45/h1-2H2

InChIKey

KHGHLOYBMLYJPS-UHFFFAOYSA-N

Compound name

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14-nonacosafluoro-16-iodohexadecane

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]+	874.89675	234.3
[M+Na]+	896.87869	237.0
[M-H]-	872.88219	244.3
[M+NH4]+	891.92329	245.4
[M+K]+	912.85263	251.6
[M+H-H2O]+	856.88673	221.2
[M+HCOO]-	918.88767	249.5
[M+CH3COO]-	932.90332	270.0
[M+Na-2H]-	894.86414	234.5
[M]+	873.88892	230.7
[M]-	873.89002	230.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

874.89675

234.3

[M+Na]+

896.87869

237.0

[M-H]-

872.88219

244.3

[M+NH4]+

891.92329

245.4

[M+K]+

912.85263

251.6

[M+H-H2O]+

856.88673

221.2

[M+HCOO]-

918.88767

249.5

[M+CH3COO]-

932.90332

270.0

[M+Na-2H]-

894.86414

234.5

[M]+

873.88892

230.7

[M]-

873.89002

230.7

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

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14-nonacosafluoro-16-iodohexadecane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe