PubChemLite - Cyclohexyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate (C15H11F17O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)OC(=O)C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)F

InChI

InChI=1S/C15H11F17O4/c16-8(11(20,21)22,7(33)34-6-4-2-1-3-5-6)35-15(31,32)10(19,13(26,27)28)36-14(29,30)9(17,18)12(23,24)25/h6H,1-5H2

InChIKey

XOVAMVVSIWHBQI-UHFFFAOYSA-N

Compound name

cyclohexyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate

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]+	579.04588	174.4
[M+Na]+	601.02782	180.7
[M-H]-	577.03132	183.1
[M+NH4]+	596.07242	186.5
[M+K]+	617.00176	187.4
[M+H-H2O]+	561.03586	166.0
[M+HCOO]-	623.03680	197.7
[M+CH3COO]-	637.05245	245.3
[M+Na-2H]-	599.01327	173.2
[M]+	578.03805	173.3
[M]-	578.03915	173.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.04588

174.4

[M+Na]+

601.02782

180.7

[M-H]-

577.03132

183.1

[M+NH4]+

596.07242

186.5

[M+K]+

617.00176

187.4

[M+H-H2O]+

561.03586

166.0

[M+HCOO]-

623.03680

197.7

[M+CH3COO]-

637.05245

245.3

[M+Na-2H]-

599.01327

173.2

[M]+

578.03805

173.3

[M]-

578.03915

173.3

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

Cyclohexyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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