CID 4564495

Tert-butyl dimethylphosphonoacetate

Structural Information

Molecular Formula

C₈H₁₇O₅P

SMILES

CC(C)(C)OC(=O)CP(=O)(OC)OC

InChI

InChI=1S/C8H17O5P/c1-8(2,3)13-7(9)6-14(10,11-4)12-5/h6H2,1-5H3

InChIKey

SAZYDWOWLRDDRQ-UHFFFAOYSA-N

Compound name

tert-butyl 2-dimethoxyphosphorylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 592
Patents: 224.08136 Da
Monoisotopic Mass: 0.4
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	150.3
[M+Na]+	247.07058	157.5
[M-H]-	223.07408	149.8
[M+NH4]+	242.11518	169.6
[M+K]+	263.04452	159.2
[M+H-H2O]+	207.07862	144.1
[M+HCOO]-	269.07956	176.2
[M+CH3COO]-	283.09521	188.6
[M+Na-2H]-	245.05603	154.1
[M]+	224.08081	158.3
[M]-	224.08191	158.3

Literature stripe

literature stripe

Patent stripe

patents stripe