PubChemLite - Dtxsid70895425 (C24H28F21I)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC(CC(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)I

InChI

InChI=1S/C24H28F21I/c1-2-3-4-5-6-7-8-9-10-11-12-14(46)13-15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)21(37,38)22(39,40)23(41,42)24(43,44)45/h14H,2-13H2,1H3

InChIKey

YGVQFTMOXQBGJL-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-henicosafluoro-12-iodotetracosane

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]+	843.09728	251.1
[M+Na]+	865.07922	254.6
[M-H]-	841.08272	256.0
[M+NH4]+	860.12382	261.5
[M+K]+	881.05316	269.2
[M+H-H2O]+	825.08726	238.3
[M+HCOO]-	887.08820	263.7
[M+CH3COO]-	901.10385	276.4
[M+Na-2H]-	863.06467	244.9
[M]+	842.08945	247.3
[M]-	842.09055	247.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

843.09728

251.1

[M+Na]+

865.07922

254.6

[M-H]-

841.08272

256.0

[M+NH4]+

860.12382

261.5

[M+K]+

881.05316

269.2

[M+H-H2O]+

825.08726

238.3

[M+HCOO]-

887.08820

263.7

[M+CH3COO]-

901.10385

276.4

[M+Na-2H]-

863.06467

244.9

[M]+

842.08945

247.3

[M]-

842.09055

247.3

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

Dtxsid70895425

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe