PubChemLite - 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-tetracosafluoro-12-iodo-2-(trifluoromethyl)dodecane (C13F27I)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C13F27I/c14-1(11(33,34)35,12(36,37)38)2(15,16)3(17,18)4(19,20)5(21,22)6(23,24)7(25,26)8(27,28)9(29,30)10(31,32)13(39,40)41

InChIKey

UHFPYSDLCDSLDC-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-tetracosafluoro-12-iodo-2-(trifluoromethyl)dodecane

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]+	796.86868	222.6
[M+Na]+	818.85062	226.1
[M-H]-	794.85412	232.5
[M+NH4]+	813.89522	233.6
[M+K]+	834.82456	239.6
[M+H-H2O]+	778.85866	209.8
[M+HCOO]-	840.85960	239.1
[M+CH3COO]-	854.87525	262.9
[M+Na-2H]-	816.83607	223.0
[M]+	795.86085	219.3
[M]-	795.86195	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

796.86868

222.6

[M+Na]+

818.85062

226.1

[M-H]-

794.85412

232.5

[M+NH4]+

813.89522

233.6

[M+K]+

834.82456

239.6

[M+H-H2O]+

778.85866

209.8

[M+HCOO]-

840.85960

239.1

[M+CH3COO]-

854.87525

262.9

[M+Na-2H]-

816.83607

223.0

[M]+

795.86085

219.3

[M]-

795.86195

219.3

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

1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-tetracosafluoro-12-iodo-2-(trifluoromethyl)dodecane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe