CID 3079439

125674-65-9

Structural Information

Molecular Formula

C₁₀H₁₂NO₄P

SMILES

C1C(ON=C1CC2=CC=CC=C2)P(=O)(O)O

InChI

InChI=1S/C10H12NO4P/c12-16(13,14)10-7-9(11-15-10)6-8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H2,12,13,14)

InChIKey

BWBGRMFFPIKFRF-UHFFFAOYSA-N

Compound name

(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)phosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 241.0504 Da
Monoisotopic Mass: 0.1
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]+	242.057676	152.4
[M+Na]+	264.039618	159.1
[M-H]-	240.043124	154.7
[M+NH4]+	259.084223	167.8
[M+K]+	280.013558	157.8
[M+H-H2O]+	224.047660	143.6
[M+HCOO]-	286.048601	176.5
[M+CH3COO]-	300.064251	183.8
[M+Na-2H]-	262.025066	155.3
[M]+	241.04985142	152.5
[M]-	241.05094858	152.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe