CID 71164

Defosfamide

Structural Information

Molecular Formula

C₉H₂₀Cl₃N₂O₃P

SMILES

C(CNP(=O)(N(CCCl)CCCl)OCCCl)CO

InChI

InChI=1S/C9H20Cl3N2O3P/c10-2-6-14(7-3-11)18(16,17-9-4-12)13-5-1-8-15/h15H,1-9H2,(H,13,16)

InChIKey

FQWNGSKQHPNIQG-UHFFFAOYSA-N

Compound name

3-[[bis(2-chloroethyl)amino-(2-chloroethoxy)phosphoryl]amino]propan-1-ol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 1684
Patents: 340.0277 Da
Monoisotopic Mass: 0.9
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]+	341.034976	172.2
[M+Na]+	363.016918	177.8
[M-H]-	339.020424	169.9
[M+NH4]+	358.061523	187.4
[M+K]+	378.990858	173.1
[M+H-H2O]+	323.024960	167.1
[M+HCOO]-	385.025901	185.8
[M+CH3COO]-	399.041551	212.1
[M+Na-2H]-	361.002366	172.7
[M]+	340.02715142	179.8
[M]-	340.02824858	179.8

Literature stripe

literature stripe

Patent stripe

patents stripe