PubChemLite - 54009-78-8 (C16H5F27O)

Structural Information

Molecular Formula

SMILES

C1C(O1)CC(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C16H5F27O/c17-4(18,1-3-2-44-3)6(20,21)8(24,25)10(28,29)12(32,33)14(36,37)13(34,35)11(30,31)9(26,27)7(22,23)5(19,15(38,39)40)16(41,42)43/h3H,1-2H2

InChIKey

DIDOQTSWDGCVSY-UHFFFAOYSA-N

Compound name

2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-tetracosafluoro-12-(trifluoromethyl)tridecyl]oxirane

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]+	726.99818	205.2
[M+Na]+	748.98012	210.4
[M-H]-	724.98362	215.5
[M+NH4]+	744.02472	217.4
[M+K]+	764.95406	223.2
[M+H-H2O]+	708.98816	194.6
[M+HCOO]-	770.98910	226.1
[M+CH3COO]-	785.00475	264.4
[M+Na-2H]-	746.96557	207.7
[M]+	725.99035	208.2
[M]-	725.99145	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

726.99818

205.2

[M+Na]+

748.98012

210.4

[M-H]-

724.98362

215.5

[M+NH4]+

744.02472

217.4

[M+K]+

764.95406

223.2

[M+H-H2O]+

708.98816

194.6

[M+HCOO]-

770.98910

226.1

[M+CH3COO]-

785.00475

264.4

[M+Na-2H]-

746.96557

207.7

[M]+

725.99035

208.2

[M]-

725.99145

208.2

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

54009-78-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe