PubChemLite - 886046-97-5 (C18H4F32O2)

Structural Information

Molecular Formula

SMILES

C(COC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(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/C18H4F32O2/c19-4(20,6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(48,49)50)1-2-52-3(51)5(21,22)7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)47/h1-2H2

InChIKey

QYPSGGGCZLRESW-UHFFFAOYSA-N

Compound name

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate

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]+	860.97731	221.6
[M+Na]+	882.95925	223.8
[M-H]-	858.96275	234.5
[M+NH4]+	878.00385	234.7
[M+K]+	898.93319	239.6
[M+H-H2O]+	842.96729	208.9
[M+HCOO]-	904.96823	235.8
[M+CH3COO]-	918.98388	273.1
[M+Na-2H]-	880.94470	224.1
[M]+	859.96948	218.5
[M]-	859.97058	218.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

860.97731

221.6

[M+Na]+

882.95925

223.8

[M-H]-

858.96275

234.5

[M+NH4]+

878.00385

234.7

[M+K]+

898.93319

239.6

[M+H-H2O]+

842.96729

208.9

[M+HCOO]-

904.96823

235.8

[M+CH3COO]-

918.98388

273.1

[M+Na-2H]-

880.94470

224.1

[M]+

859.96948

218.5

[M]-

859.97058

218.5

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

886046-97-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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