CID 170292

158401-51-5

Structural Information

Molecular Formula

C₇H₁₈ClN₂O₄P

SMILES

C(CNCCNCCCl)COP(=O)(O)O

InChI

InChI=1S/C7H18ClN2O4P/c8-2-4-10-6-5-9-3-1-7-14-15(11,12)13/h9-10H,1-7H2,(H2,11,12,13)

InChIKey

NXUYKLYPMPSVGA-UHFFFAOYSA-N

Compound name

3-[2-(2-chloroethylamino)ethylamino]propyl dihydrogen phosphate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 27
Patents: 260.06927 Da
Monoisotopic Mass: -3.7
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]+	261.07655	156.8
[M+Na]+	283.05849	161.7
[M-H]-	259.06199	152.8
[M+NH4]+	278.10309	172.9
[M+K]+	299.03243	158.7
[M+H-H2O]+	243.06653	150.1
[M+HCOO]-	305.06747	179.4
[M+CH3COO]-	319.08312	193.5
[M+Na-2H]-	281.04394	159.9
[M]+	260.06872	160.8
[M]-	260.06982	160.8

Literature stripe

literature stripe

Patent stripe

patents stripe