PubChemLite - Schembl869723 (C12H3F23O5)

Structural Information

Molecular Formula

SMILES

C(C(OC(C(OC(C(OC(C(OC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O

InChI

InChI=1S/C12H3F23O5/c13-2(14,1-36)37-7(24,25)8(26,27)39-11(32,33)12(34,35)40-10(30,31)9(28,29)38-6(22,23)4(17,18)3(15,16)5(19,20)21/h36H,1H2

InChIKey

ZLBJKJJINWVECG-UHFFFAOYSA-N

Compound name

2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]ethoxy]ethanol

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]+	664.96858	180.5
[M+Na]+	686.95052	182.4
[M-H]-	662.95402	191.3
[M+NH4]+	681.99512	192.1
[M+K]+	702.92446	194.8
[M+H-H2O]+	646.95856	167.5
[M+HCOO]-	708.95950	198.6
[M+CH3COO]-	722.97515	255.5
[M+Na-2H]-	684.93597	180.5
[M]+	663.96075	179.4
[M]-	663.96185	179.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

664.96858

180.5

[M+Na]+

686.95052

182.4

[M-H]-

662.95402

191.3

[M+NH4]+

681.99512

192.1

[M+K]+

702.92446

194.8

[M+H-H2O]+

646.95856

167.5

[M+HCOO]-

708.95950

198.6

[M+CH3COO]-

722.97515

255.5

[M+Na-2H]-

684.93597

180.5

[M]+

663.96075

179.4

[M]-

663.96185

179.4

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

Schembl869723

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe