PubChemLite - 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,22-tetratriacontafluorodocosane (C22H12F34)

Structural Information

Molecular Formula

SMILES

C(CCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C22H12F34/c23-7(24,9(27,28)11(31,32)13(35,36)15(39,40)17(43,44)19(47,48)21(51,52)53)5-3-1-2-4-6-8(25,26)10(29,30)12(33,34)14(37,38)16(41,42)18(45,46)20(49,50)22(54,55)56/h1-6H2

InChIKey

AYLKNFHWGYCSFD-UHFFFAOYSA-N

Compound name

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,22-tetratriacontafluorodocosane

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]+	923.04688	231.9
[M+Na]+	945.02882	233.4
[M-H]-	921.03232	242.6
[M+NH4]+	940.07342	243.2
[M+K]+	961.00276	249.9
[M+H-H2O]+	905.03686	218.9
[M+HCOO]-	967.03780	245.7
[M+CH3COO]-	981.05345	278.2
[M+Na-2H]-	943.01427	234.0
[M]+	922.03905	227.8
[M]-	922.04015	227.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

923.04688

231.9

[M+Na]+

945.02882

233.4

[M-H]-

921.03232

242.6

[M+NH4]+

940.07342

243.2

[M+K]+

961.00276

249.9

[M+H-H2O]+

905.03686

218.9

[M+HCOO]-

967.03780

245.7

[M+CH3COO]-

981.05345

278.2

[M+Na-2H]-

943.01427

234.0

[M]+

922.03905

227.8

[M]-

922.04015

227.8

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

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,22-tetratriacontafluorodocosane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe