PubChemLite - 78522-74-4 (C16H8F26O)

Structural Information

Molecular Formula

SMILES

C(COCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C16H8F26O/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-43-4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2

InChIKey

LMDVXEYWUKBXOF-UHFFFAOYSA-N

Compound name

1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)octane

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]+	711.02328	197.9
[M+Na]+	733.00522	201.0
[M-H]-	709.00872	207.1
[M+NH4]+	728.04982	209.2
[M+K]+	748.97916	215.3
[M+H-H2O]+	693.01326	184.9
[M+HCOO]-	755.01420	215.4
[M+CH3COO]-	769.02985	264.4
[M+Na-2H]-	730.99067	198.6
[M]+	710.01545	195.6
[M]-	710.01655	195.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

711.02328

197.9

[M+Na]+

733.00522

201.0

[M-H]-

709.00872

207.1

[M+NH4]+

728.04982

209.2

[M+K]+

748.97916

215.3

[M+H-H2O]+

693.01326

184.9

[M+HCOO]-

755.01420

215.4

[M+CH3COO]-

769.02985

264.4

[M+Na-2H]-

730.99067

198.6

[M]+

710.01545

195.6

[M]-

710.01655

195.6

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

78522-74-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe