CID 4354

N-bromoacetyl-aminoethyl phosphate

Structural Information

Molecular Formula

C₄H₉BrNO₅P

SMILES

CC(=O)N(CCOP(=O)(O)O)Br

InChI

InChI=1S/C4H9BrNO5P/c1-4(7)6(5)2-3-11-12(8,9)10/h2-3H2,1H3,(H2,8,9,10)

InChIKey

DPNUMPJWOVYEOX-UHFFFAOYSA-N

Compound name

2-[acetyl(bromo)amino]ethyl dihydrogen phosphate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 260.94016 Da
Monoisotopic Mass: -1.3
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]+	261.947436	153.2
[M+Na]+	283.929378	162.7
[M-H]-	259.932884	153.8
[M+NH4]+	278.973983	172.6
[M+K]+	299.903318	153.8
[M+H-H2O]+	243.937420	150.5
[M+HCOO]-	305.938361	176.8
[M+CH3COO]-	319.954011	190.1
[M+Na-2H]-	281.914826	156.3
[M]+	260.93961142	174.0
[M]-	260.94070858	174.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.