PubChemLite - Dtxsid30895547 (C20H10F30I2)

Structural Information

Molecular Formula

SMILES

C(CC(CC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)I)C(CC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)I

InChI

InChI=1S/C20H10F30I2/c21-7(22,9(25,26)11(29,30)13(33,34)15(37,38)17(41,42)19(45,46)47)3-5(51)1-2-6(52)4-8(23,24)10(27,28)12(31,32)14(35,36)16(39,40)18(43,44)20(48,49)50/h5-6H,1-4H2

InChIKey

BSAGCCKVKXWQSB-UHFFFAOYSA-N

Compound name

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-triacontafluoro-9,12-diiodoicosane

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]+	1074.8465	287.2
[M+Na]+	1096.8284	289.6
[M-H]-	1072.8319	296.2
[M+NH4]+	1091.8730	297.8
[M+K]+	1112.8024	302.8
[M+H-H2O]+	1056.8365	276.5
[M+HCOO]-	1118.8374	296.0
[M+CH3COO]-	1132.8531	275.7
[M+Na-2H]-	1094.8139	285.0
[M]+	1073.8387	282.4
[M]-	1073.8397	282.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1074.8465

287.2

[M+Na]+

1096.8284

289.6

[M-H]-

1072.8319

296.2

[M+NH4]+

1091.8730

297.8

[M+K]+

1112.8024

302.8

[M+H-H2O]+

1056.8365

276.5

[M+HCOO]-

1118.8374

296.0

[M+CH3COO]-

1132.8531

275.7

[M+Na-2H]-

1094.8139

285.0

[M]+

1073.8387

282.4

[M]-

1073.8397

282.4

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

Dtxsid30895547

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe