CID 102547607

1373511-20-6

Structural Information

Molecular Formula

C₁₂H₁₃FO₃

SMILES

CCOC(=O)C(C)C(=O)C1=CC=C(C=C1)F

InChI

InChI=1S/C12H13FO3/c1-3-16-12(15)8(2)11(14)9-4-6-10(13)7-5-9/h4-8H,3H2,1-2H3

InChIKey

NHNLSNLORBOIJC-UHFFFAOYSA-N

Compound name

ethyl 3-(4-fluorophenyl)-2-methyl-3-oxopropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 224.08487 Da
Monoisotopic Mass: 2.7
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

literature stripe

Patent stripe

patents stripe