CID 526456

Ethyl perfluoropentanoate

Structural Information

Molecular Formula

C₇H₅F₉O₂

SMILES

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

InChI

InChI=1S/C7H5F9O2/c1-2-18-3(17)4(8,9)5(10,11)6(12,13)7(14,15)16/h2H2,1H3

InChIKey

JBEYNXOZKKQLOH-UHFFFAOYSA-N

Compound name

ethyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 149
Patents: 292.0146 Da
Monoisotopic Mass: 3.5
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]+	293.02188	150.6
[M+Na]+	315.00382	159.6
[M-H]-	291.00732	140.3
[M+NH4]+	310.04842	165.5
[M+K]+	330.97776	158.0
[M+H-H2O]+	275.01186	139.9
[M+HCOO]-	337.01280	157.9
[M+CH3COO]-	351.02845	200.6
[M+Na-2H]-	312.98927	154.2
[M]+	292.01405	139.0
[M]-	292.01515	139.0

Literature stripe

literature stripe

Patent stripe

patents stripe