CID 161251

18381-53-8

Structural Information

Molecular Formula

C₇H₅ClF₆O₃

SMILES

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

InChI

InChI=1S/C7H5ClF6O3/c1-2-17-4(16)6(11,12)7(13,14)5(9,10)3(8)15/h2H2,1H3

InChIKey

OLRXGDHRDQKNGW-UHFFFAOYSA-N

Compound name

ethyl 5-chloro-2,2,3,3,4,4-hexafluoro-5-oxopentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 10
References: 10
Patents: 285.98315 Da
Monoisotopic Mass: 2.9
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]+	286.99043	144.8
[M+Na]+	308.97237	154.1
[M-H]-	284.97587	138.1
[M+NH4]+	304.01697	161.1
[M+K]+	324.94631	151.4
[M+H-H2O]+	268.98041	137.2
[M+HCOO]-	330.98135	152.3
[M+CH3COO]-	344.99700	197.2
[M+Na-2H]-	306.95782	148.4
[M]+	285.98260	140.7
[M]-	285.98370	140.7

Literature stripe

literature stripe

Patent stripe

patents stripe