CID 120249

Ethyl 7-fluoroheptanoate

Structural Information

Molecular Formula

C₉H₁₇FO₂

SMILES

CCOC(=O)CCCCCCF

InChI

InChI=1S/C9H17FO2/c1-2-12-9(11)7-5-3-4-6-8-10/h2-8H2,1H3

InChIKey

SKMWCNFDCIXKTN-UHFFFAOYSA-N

Compound name

ethyl 7-fluoroheptanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 176.12126 Da
Monoisotopic Mass: 2.4
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]+	177.12854	140.3
[M+Na]+	199.11048	146.4
[M-H]-	175.11398	138.7
[M+NH4]+	194.15508	160.6
[M+K]+	215.08442	145.8
[M+H-H2O]+	159.11852	134.3
[M+HCOO]-	221.11946	161.8
[M+CH3COO]-	235.13511	182.2
[M+Na-2H]-	197.09593	144.0
[M]+	176.12071	143.0
[M]-	176.12181	143.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe