CID 229053

Triethyl 2-phosphonobutyrate

Structural Information

Molecular Formula

C₁₀H₂₁O₅P

SMILES

CCC(C(=O)OCC)P(=O)(OCC)OCC

InChI

InChI=1S/C10H21O5P/c1-5-9(10(11)13-6-2)16(12,14-7-3)15-8-4/h9H,5-8H2,1-4H3

InChIKey

GYUCVQSNZFRDRL-UHFFFAOYSA-N

Compound name

ethyl 2-diethoxyphosphorylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 665
Patents: 252.11266 Da
Monoisotopic Mass: 1.4
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]+	253.11994	160.1
[M+Na]+	275.10188	165.7
[M-H]-	251.10538	158.9
[M+NH4]+	270.14648	177.9
[M+K]+	291.07582	166.8
[M+H-H2O]+	235.10992	152.7
[M+HCOO]-	297.11086	185.9
[M+CH3COO]-	311.12651	195.7
[M+Na-2H]-	273.08733	160.3
[M]+	252.11211	168.7
[M]-	252.11321	168.7

Literature stripe

literature stripe

Patent stripe

patents stripe