CID 372803

3453-00-7

Structural Information

Molecular Formula

C₁₂H₁₇O₄P

SMILES

CCOP(=O)(CC(=O)C1=CC=CC=C1)OCC

InChI

InChI=1S/C12H17O4P/c1-3-15-17(14,16-4-2)10-12(13)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3

InChIKey

HPEVTTNSIPGLEL-UHFFFAOYSA-N

Compound name

2-diethoxyphosphoryl-1-phenylethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 151
Patents: 256.08646 Da
Monoisotopic Mass: 1.6
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]+	257.09374	159.3
[M+Na]+	279.07568	165.4
[M-H]-	255.07918	161.3
[M+NH4]+	274.12028	176.5
[M+K]+	295.04962	164.4
[M+H-H2O]+	239.08372	150.7
[M+HCOO]-	301.08466	186.7
[M+CH3COO]-	315.10031	194.9
[M+Na-2H]-	277.06113	161.7
[M]+	256.08591	165.0
[M]-	256.08701	165.0

Literature stripe

literature stripe

Patent stripe

patents stripe