PubChemLite - Dtxsid90895427 (C22H20F26)

Structural Information

Molecular Formula

SMILES

C(CCCCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C22H20F26/c23-11(24,13(27,28)15(31,32)17(35,36)19(39,40)21(43,44)45)9-7-5-3-1-2-4-6-8-10-12(25,26)14(29,30)16(33,34)18(37,38)20(41,42)22(46,47)48/h1-10H2

InChIKey

PUQDQKFGPNVJDT-UHFFFAOYSA-N

Compound name

1,1,1,2,2,3,3,4,4,5,5,6,6,17,17,18,18,19,19,20,20,21,21,22,22,22-hexacosafluorodocosane

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]+	779.12228	217.2
[M+Na]+	801.10422	219.8
[M-H]-	777.10772	224.5
[M+NH4]+	796.14882	227.8
[M+K]+	817.07816	235.6
[M+H-H2O]+	761.11226	203.4
[M+HCOO]-	823.11320	232.9
[M+CH3COO]-	837.12885	274.3
[M+Na-2H]-	799.08967	215.7
[M]+	778.11445	214.5
[M]-	778.11555	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

779.12228

217.2

[M+Na]+

801.10422

219.8

[M-H]-

777.10772

224.5

[M+NH4]+

796.14882

227.8

[M+K]+

817.07816

235.6

[M+H-H2O]+

761.11226

203.4

[M+HCOO]-

823.11320

232.9

[M+CH3COO]-

837.12885

274.3

[M+Na-2H]-

799.08967

215.7

[M]+

778.11445

214.5

[M]-

778.11555

214.5

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

Dtxsid90895427

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe