CID 281201

Triethyl 4-phosphonobutyrate

Structural Information

Molecular Formula

C₁₀H₂₁O₅P

SMILES

CCOC(=O)CCCP(=O)(OCC)OCC

InChI

InChI=1S/C10H21O5P/c1-4-13-10(11)8-7-9-16(12,14-5-2)15-6-3/h4-9H2,1-3H3

InChIKey

FYESTJSRASJZOY-UHFFFAOYSA-N

Compound name

ethyl 4-diethoxyphosphorylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 198
Patents: 252.11266 Da
Monoisotopic Mass: 0.8
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	160.3
[M+Na]+	275.10188	166.2
[M-H]-	251.10538	159.0
[M+NH4]+	270.14648	178.2
[M+K]+	291.07582	166.8
[M+H-H2O]+	235.10992	152.8
[M+HCOO]-	297.11086	187.1
[M+CH3COO]-	311.12651	194.9
[M+Na-2H]-	273.08733	161.7
[M]+	252.11211	169.6
[M]-	252.11321	169.6

Literature stripe

literature stripe

Patent stripe

patents stripe