CID 86163250

111218-58-7

Structural Information

Molecular Formula

C₆H₈ClFO₃

SMILES

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

InChI

InChI=1S/C6H8ClFO3/c1-2-11-5(10)3-4(9)6(7)8/h6H,2-3H2,1H3

InChIKey

JBNFQTITFNTCLH-UHFFFAOYSA-N

Compound name

ethyl 4-chloro-4-fluoro-3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 182.0146 Da
Monoisotopic Mass: 1.3
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]+	183.02188	131.5
[M+Na]+	205.00382	139.6
[M-H]-	181.00732	130.7
[M+NH4]+	200.04842	152.3
[M+K]+	220.97776	138.3
[M+H-H2O]+	165.01186	127.3
[M+HCOO]-	227.01280	148.2
[M+CH3COO]-	241.02845	179.7
[M+Na-2H]-	202.98927	134.2
[M]+	182.01405	134.6
[M]-	182.01515	134.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe