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]+	896.862276	235.0
[M+Na]+	918.844218	237.5
[M-H]-	894.847724	245.8
[M+NH4]+	913.888823	246.2
[M+K]+	934.818158	252.1
[M+H-H2O]+	878.852260	222.2
[M+HCOO]-	940.853201	249.9
[M+CH3COO]-	954.868851	269.6
[M+Na-2H]-	916.829666	236.3
[M]+	895.85445142	231.1
[M]-	895.85554858	231.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

896.862276

235.0

[M+Na]+

918.844218

237.5

[M-H]-

894.847724

245.8

[M+NH4]+

913.888823

246.2

[M+K]+

934.818158

252.1

[M+H-H2O]+

878.852260

222.2

[M+HCOO]-

940.853201

249.9

[M+CH3COO]-

954.868851

269.6

[M+Na-2H]-

916.829666

236.3

[M]+

895.85445142

231.1

[M]-

895.85554858

231.1

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

Patent stripe