CID 2758965

98601-37-7

Structural Information

Molecular Formula

C₁₂H₁₃FO₃

SMILES

CC(=O)C(CC1=CC=CC=C1F)C(=O)OC

InChI

InChI=1S/C12H13FO3/c1-8(14)10(12(15)16-2)7-9-5-3-4-6-11(9)13/h3-6,10H,7H2,1-2H3

InChIKey

XQELSYTZKFGZEL-UHFFFAOYSA-N

Compound name

methyl 2-[(2-fluorophenyl)methyl]-3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 224.08487 Da
Monoisotopic Mass: 2.1
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]+	225.09215	147.2
[M+Na]+	247.07409	154.1
[M-H]-	223.07759	149.5
[M+NH4]+	242.11869	165.3
[M+K]+	263.04803	152.9
[M+H-H2O]+	207.08213	140.2
[M+HCOO]-	269.08307	167.8
[M+CH3COO]-	283.09872	190.4
[M+Na-2H]-	245.05954	148.9
[M]+	224.08432	148.4
[M]-	224.08542	148.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe