PubChemLite - 133609-46-8 (C16H3F29O6)

Structural Information

Molecular Formula

SMILES

COC(=O)C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(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)(F)F)F)(F)F)F

InChI

InChI=1S/C16H3F29O6/c1-47-2(46)3(17,8(23,24)25)48-14(40,41)5(20,10(29,30)31)50-16(44,45)7(22,12(35,36)37)51-15(42,43)6(21,11(32,33)34)49-13(38,39)4(18,19)9(26,27)28/h1H3

InChIKey

XCSZRHBSQLYKOK-UHFFFAOYSA-N

Compound name

methyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]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]+	842.95394	214.9
[M+Na]+	864.93588	216.7
[M-H]-	840.93938	229.7
[M+NH4]+	859.98048	230.2
[M+K]+	880.90982	231.7
[M+H-H2O]+	824.94392	202.1
[M+HCOO]-	886.94486	230.2
[M+CH3COO]-	900.96051	270.8
[M+Na-2H]-	862.92133	216.3
[M]+	841.94611	214.3
[M]-	841.94721	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

842.95394

214.9

[M+Na]+

864.93588

216.7

[M-H]-

840.93938

229.7

[M+NH4]+

859.98048

230.2

[M+K]+

880.90982

231.7

[M+H-H2O]+

824.94392

202.1

[M+HCOO]-

886.94486

230.2

[M+CH3COO]-

900.96051

270.8

[M+Na-2H]-

862.92133

216.3

[M]+

841.94611

214.3

[M]-

841.94721

214.3

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

133609-46-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe