CID 121681

Ethyl perfluorononan-1-oate

Structural Information

Molecular Formula

C₁₁H₅F₁₇O₂

SMILES

CCOC(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C11H5F17O2/c1-2-30-3(29)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h2H2,1H3

InChIKey

DRLDSHOYANTUND-UHFFFAOYSA-N

Compound name

ethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 81
Patents: 492.0018 Da
Monoisotopic Mass: 6.1
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]+	493.009076	166.4
[M+Na]+	514.991018	172.7
[M-H]-	490.994524	174.1
[M+NH4]+	510.035623	177.3
[M+K]+	530.964958	180.6
[M+H-H2O]+	474.999060	156.9
[M+HCOO]-	537.000001	185.8
[M+CH3COO]-	551.015651	236.0
[M+Na-2H]-	512.976466	166.3
[M]+	492.00125142	165.6
[M]-	492.00234858	165.6

Literature stripe

literature stripe

Patent stripe

patents stripe