CID 11672874

2063-17-4

Structural Information

Molecular Formula

C₆H₇ClF₂O₃

SMILES

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

InChI

InChI=1S/C6H7ClF2O3/c1-2-12-5(11)3-4(10)6(7,8)9/h2-3H2,1H3

InChIKey

ILOXLVPMINVBMG-UHFFFAOYSA-N

Compound name

ethyl 4-chloro-4,4-difluoro-3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 86
Patents: 200.00517 Da
Monoisotopic Mass: 1.6
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]+	201.01245	133.1
[M+Na]+	222.99439	141.9
[M-H]-	198.99789	131.2
[M+NH4]+	218.03899	153.2
[M+K]+	238.96833	140.1
[M+H-H2O]+	183.00243	128.4
[M+HCOO]-	245.00337	148.2
[M+CH3COO]-	259.01902	181.9
[M+Na-2H]-	220.97984	137.3
[M]+	200.00462	135.1
[M]-	200.00572	135.1

Literature stripe

literature stripe

Patent stripe

patents stripe