CID 2733973

Dimethyl (2-oxo-4-phenylbutyl)phosphonate

Structural Information

Molecular Formula

C₁₂H₁₇O₄P

SMILES

COP(=O)(CC(=O)CCC1=CC=CC=C1)OC

InChI

InChI=1S/C12H17O4P/c1-15-17(14,16-2)10-12(13)9-8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3

InChIKey

ONYIBVIIOCEBIV-UHFFFAOYSA-N

Compound name

1-dimethoxyphosphoryl-4-phenylbutan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 334
Patents: 256.08646 Da
Monoisotopic Mass: 1.1
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	157.4
[M+Na]+	279.07568	167.5
[M+NH4]+	274.12028	163.4
[M+K]+	295.04962	162.8
[M-H]-	255.07918	156.9
[M+Na-2H]-	277.06113	162.0
[M]+	256.08591	158.4
[M]-	256.08701	158.4

Literature stripe

literature stripe

Patent stripe

patents stripe