CID 526464

Methyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate

Structural Information

Molecular Formula

C₇H₃F₁₁O₂

SMILES

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

InChI

InChI=1S/C7H3F11O2/c1-20-2(19)3(8,9)4(10,11)5(12,13)6(14,15)7(16,17)18/h1H3

InChIKey

NJXMLQHJFDKLKL-UHFFFAOYSA-N

Compound name

methyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 111
References: 33
Patents: 327.99573 Da
Monoisotopic Mass: 3.9
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]+	329.00301	156.2
[M+Na]+	350.98495	165.7
[M-H]-	326.98845	144.2
[M+NH4]+	346.02955	169.4
[M+K]+	366.95889	163.8
[M+H-H2O]+	310.99299	144.4
[M+HCOO]-	372.99393	160.0
[M+CH3COO]-	387.00958	207.2
[M+Na-2H]-	348.97040	159.8
[M]+	327.99518	141.0
[M]-	327.99628	141.0

Literature stripe

literature stripe

Patent stripe

patents stripe