CID 5271400

73514-96-2

Structural Information

Molecular Formula

C₁₈H₂₉O₅P

SMILES

CCOP(=O)(C(CCCCC1=CC=C(C=C1)OC)C(=O)C)OCC

InChI

InChI=1S/C18H29O5P/c1-5-22-24(20,23-6-2)18(15(3)19)10-8-7-9-16-11-13-17(21-4)14-12-16/h11-14,18H,5-10H2,1-4H3

InChIKey

WCQPPVLANBMAAW-UHFFFAOYSA-N

Compound name

3-diethoxyphosphoryl-7-(4-methoxyphenyl)heptan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 356.17526 Da
Monoisotopic Mass: 3.2
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]+	357.18254	189.2
[M+Na]+	379.16448	193.2
[M-H]-	355.16798	190.6
[M+NH4]+	374.20908	202.5
[M+K]+	395.13842	192.1
[M+H-H2O]+	339.17252	179.6
[M+HCOO]-	401.17346	213.7
[M+CH3COO]-	415.18911	216.9
[M+Na-2H]-	377.14993	187.0
[M]+	356.17471	198.3
[M]-	356.17581	198.3

Literature stripe

literature stripe

Patent stripe

patents stripe