CID 13061046

Diethyl 2-fluoro-2-methylmalonate

Structural Information

Molecular Formula

C₈H₁₃FO₄

SMILES

CCOC(=O)C(C)(C(=O)OCC)F

InChI

InChI=1S/C8H13FO4/c1-4-12-6(10)8(3,9)7(11)13-5-2/h4-5H2,1-3H3

InChIKey

QMSICYQQZWUMHX-UHFFFAOYSA-N

Compound name

diethyl 2-fluoro-2-methylpropanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 125
Patents: 192.07979 Da
Monoisotopic Mass: 1.5
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]+	193.087066	138.9
[M+Na]+	215.069008	146.0
[M-H]-	191.072514	138.0
[M+NH4]+	210.113613	158.6
[M+K]+	231.042948	146.9
[M+H-H2O]+	175.077050	133.7
[M+HCOO]-	237.077991	159.0
[M+CH3COO]-	251.093641	182.7
[M+Na-2H]-	213.054456	142.9
[M]+	192.07924142	142.3
[M]-	192.08033858	142.3

Literature stripe

literature stripe

Patent stripe

patents stripe