CID 526458

Methyl nonafluorovalerate

Structural Information

Molecular Formula

C₆H₃F₉O₂

SMILES

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

InChI

InChI=1S/C6H3F9O2/c1-17-2(16)3(7,8)4(9,10)5(11,12)6(13,14)15/h1H3

InChIKey

OSDPSOBLGQUCQX-UHFFFAOYSA-N

Compound name

methyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 159
Patents: 277.99893 Da
Monoisotopic Mass: 3.2
XlogP (predicted)

Profile

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]+	279.00621	145.8
[M+Na]+	300.98815	155.2
[M-H]-	276.99165	135.7
[M+NH4]+	296.03275	161.2
[M+K]+	316.96209	153.8
[M+H-H2O]+	260.99619	135.3
[M+HCOO]-	322.99713	153.4
[M+CH3COO]-	337.01278	197.7
[M+Na-2H]-	298.97360	149.9
[M]+	277.99838	133.8
[M]-	277.99948	133.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe