CID 12702

Diethyl fluoromalonate

Structural Information

Molecular Formula

C₇H₁₁FO₄

SMILES

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

InChI

InChI=1S/C7H11FO4/c1-3-11-6(9)5(8)7(10)12-4-2/h5H,3-4H2,1-2H3

InChIKey

GOWQBFVDZPZZFA-UHFFFAOYSA-N

Compound name

diethyl 2-fluoropropanedioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 1049
Patents: 178.06413 Da
Monoisotopic Mass: 0.9
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]+	179.07141	135.2
[M+Na]+	201.05335	142.1
[M-H]-	177.05685	134.2
[M+NH4]+	196.09795	155.2
[M+K]+	217.02729	143.3
[M+H-H2O]+	161.06139	129.5
[M+HCOO]-	223.06233	156.1
[M+CH3COO]-	237.07798	180.3
[M+Na-2H]-	199.03880	137.6
[M]+	178.06358	138.0
[M]-	178.06468	138.0

Literature stripe

literature stripe

Patent stripe

patents stripe