133299-41-9 (C20H8F34)

Structural Information

Molecular Formula

SMILES

C(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)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

InChI

InChI=1S/C20H8F34/c21-5(22,7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)51)3-1-2-4-6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(52,53)54/h1-4H2

InChIKey

YUKPQRHDYICGSY-UHFFFAOYSA-N

Compound name

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-tetratriacontafluoroicosane

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]+	895.015576	226.3
[M+Na]+	916.997518	228.1
[M-H]-	893.001024	237.4
[M+NH4]+	912.042123	237.6
[M+K]+	932.971458	244.2
[M+H-H2O]+	877.005560	213.5
[M+HCOO]-	939.006501	240.6
[M+CH3COO]-	953.022151	275.7
[M+Na-2H]-	914.982966	229.1
[M]+	894.00775142	222.3
[M]-	894.00884858	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

895.015576

226.3

[M+Na]+

916.997518

228.1

[M-H]-

893.001024

237.4

[M+NH4]+

912.042123

237.6

[M+K]+

932.971458

244.2

[M+H-H2O]+

877.005560

213.5

[M+HCOO]-

939.006501

240.6

[M+CH3COO]-

953.022151

275.7

[M+Na-2H]-

914.982966

229.1

[M]+

894.00775142

222.3

[M]-

894.00884858

222.3

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

133299-41-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe