PubChemLite - Dtxsid10895424 (C22H24F21I)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCC(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/C22H24F21I/c1-2-3-4-5-6-7-8-9-10-12(44)11-13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)19(35,36)20(37,38)21(39,40)22(41,42)43/h12H,2-11H2,1H3

InChIKey

FJKLXOLDHXTHSH-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-iododocosane

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]+	815.06598	244.9
[M+Na]+	837.04792	248.7
[M-H]-	813.05142	250.3
[M+NH4]+	832.09252	255.3
[M+K]+	853.02186	262.7
[M+H-H2O]+	797.05596	232.3
[M+HCOO]-	859.05690	258.1
[M+CH3COO]-	873.07255	272.5
[M+Na-2H]-	835.03337	239.4
[M]+	814.05815	241.2
[M]-	814.05925	241.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

815.06598

244.9

[M+Na]+

837.04792

248.7

[M-H]-

813.05142

250.3

[M+NH4]+

832.09252

255.3

[M+K]+

853.02186

262.7

[M+H-H2O]+

797.05596

232.3

[M+HCOO]-

859.05690

258.1

[M+CH3COO]-

873.07255

272.5

[M+Na-2H]-

835.03337

239.4

[M]+

814.05815

241.2

[M]-

814.05925

241.2

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

Dtxsid10895424

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe