Dtxsid80895552 (C21H8F34I2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H8F34I2/c22-6(23,8(26,27)10(30,31)12(34,35)14(38,39)16(42,43)18(46,47)20(50,51)52)2-4(56)1-5(57)3-7(24,25)9(28,29)11(32,33)13(36,37)15(40,41)17(44,45)19(48,49)21(53,54)55/h4-5H,1-3H2

InChIKey

GOFZRUGTCVZCAB-UHFFFAOYSA-N

Compound name

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tetratriacontafluoro-10,12-diiodohenicosane

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]+	1160.824576	293.3
[M+Na]+	1182.806518	295.1
[M-H]-	1158.810024	302.9
[M+NH4]+	1177.851123	303.5
[M+K]+	1198.780458	308.3
[M+H-H2O]+	1142.814560	282.9
[M+HCOO]-	1204.815501	301.4
[M+CH3COO]-	1218.831151	276.8
[M+Na-2H]-	1180.791966	292.3
[M]+	1159.81675142	288.1
[M]-	1159.81784858	288.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1160.824576

293.3

[M+Na]+

1182.806518

295.1

[M-H]-

1158.810024

302.9

[M+NH4]+

1177.851123

303.5

[M+K]+

1198.780458

308.3

[M+H-H2O]+

1142.814560

282.9

[M+HCOO]-

1204.815501

301.4

[M+CH3COO]-

1218.831151

276.8

[M+Na-2H]-

1180.791966

292.3

[M]+

1159.81675142

288.1

[M]-

1159.81784858

288.1

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

Dtxsid80895552

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe