CID 23751

Benzoyl diethyl phosphate

Structural Information

Molecular Formula

C₁₁H₁₅O₅P

SMILES

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

InChI

InChI=1S/C11H15O5P/c1-3-14-17(13,15-4-2)16-11(12)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3

InChIKey

SQJKCHIKTUDHOQ-UHFFFAOYSA-N

Compound name

diethoxyphosphoryl benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 258.0657 Da
Monoisotopic Mass: 1.9
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]+	259.072976	157.1
[M+Na]+	281.054918	163.5
[M-H]-	257.058424	159.3
[M+NH4]+	276.099523	174.2
[M+K]+	297.028858	163.4
[M+H-H2O]+	241.062960	148.4
[M+HCOO]-	303.063901	185.0
[M+CH3COO]-	317.079551	193.3
[M+Na-2H]-	279.040366	160.3
[M]+	258.06515142	163.7
[M]-	258.06624858	163.7

Literature stripe

literature stripe

Patent stripe

patents stripe