CID 13345

Triethyl phosphonoacetate

Structural Information

Molecular Formula

C₈H₁₇O₅P

SMILES

CCOC(=O)CP(=O)(OCC)OCC

InChI

InChI=1S/C8H17O5P/c1-4-11-8(9)7-14(10,12-5-2)13-6-3/h4-7H2,1-3H3

InChIKey

GGUBFICZYGKNTD-UHFFFAOYSA-N

Compound name

ethyl 2-diethoxyphosphorylacetate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 3
References: 24123
Patents: 224.08136 Da
Monoisotopic Mass: 0.5
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]+	225.08864	150.7
[M+Na]+	247.07058	157.4
[M-H]-	223.07408	149.7
[M+NH4]+	242.11518	169.7
[M+K]+	263.04452	158.5
[M+H-H2O]+	207.07862	143.6
[M+HCOO]-	269.07956	178.1
[M+CH3COO]-	283.09521	188.8
[M+Na-2H]-	245.05603	153.1
[M]+	224.08081	159.2
[M]-	224.08191	159.2

Literature stripe

literature stripe

Patent stripe

patents stripe