PubChemLite - Pentatetracontafluoro-22-iododocosane (C22F45I)

Structural Information

Molecular Formula

SMILES

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)(C(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)(F)F

InChI

InChI=1S/C22F45I/c23-1(24,3(27,28)5(31,32)7(35,36)9(39,40)11(43,44)13(47,48)15(51,52)17(55,56)19(59,60)21(63,64)65)2(25,26)4(29,30)6(33,34)8(37,38)10(41,42)12(45,46)14(49,50)16(53,54)18(57,58)20(61,62)22(66,67)68

InChIKey

XEPZXQWMUFPPFO-UHFFFAOYSA-N

Compound name

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22-pentatetracontafluoro-22-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]+	1246.8399	283.6
[M+Na]+	1268.8218	284.4
[M-H]-	1244.8253	294.7
[M+NH4]+	1263.8664	292.2
[M+K]+	1284.7958	296.7
[M+H-H2O]+	1228.8299	274.4
[M+HCOO]-	1290.8308	292.6
[M+CH3COO]-	1304.8465	274.1
[M+Na-2H]-	1266.8073	286.7
[M]+	1245.8321	274.4
[M]-	1245.8331	274.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1246.8399

283.6

[M+Na]+

1268.8218

284.4

[M-H]-

1244.8253

294.7

[M+NH4]+

1263.8664

292.2

[M+K]+

1284.7958

296.7

[M+H-H2O]+

1228.8299

274.4

[M+HCOO]-

1290.8308

292.6

[M+CH3COO]-

1304.8465

274.1

[M+Na-2H]-

1266.8073

286.7

[M]+

1245.8321

274.4

[M]-

1245.8331

274.4

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

Pentatetracontafluoro-22-iododocosane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe