PubChemLite - Dtxsid50895423 (C21H22F21I)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC(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/C21H22F21I/c1-2-3-4-5-6-7-8-9-11(43)10-12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)18(34,35)19(36,37)20(38,39)21(40,41)42/h11H,2-10H2,1H3

InChIKey

CFMMYQUNYUCBII-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-iodohenicosane

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]+	801.05038	241.8
[M+Na]+	823.03232	245.7
[M-H]-	799.03582	247.5
[M+NH4]+	818.07692	252.2
[M+K]+	839.00626	259.4
[M+H-H2O]+	783.04036	229.3
[M+HCOO]-	845.04130	255.2
[M+CH3COO]-	859.05695	270.5
[M+Na-2H]-	821.01777	236.7
[M]+	800.04255	238.1
[M]-	800.04365	238.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

801.05038

241.8

[M+Na]+

823.03232

245.7

[M-H]-

799.03582

247.5

[M+NH4]+

818.07692

252.2

[M+K]+

839.00626

259.4

[M+H-H2O]+

783.04036

229.3

[M+HCOO]-

845.04130

255.2

[M+CH3COO]-

859.05695

270.5

[M+Na-2H]-

821.01777

236.7

[M]+

800.04255

238.1

[M]-

800.04365

238.1

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

Dtxsid50895423

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe