CID 114861

3-dechloroethylifosfamide

Structural Information

Molecular Formula

C₅H₁₂ClN₂O₂P

SMILES

C1CNP(=O)(OC1)NCCCl

InChI

InChI=1S/C5H12ClN2O2P/c6-2-4-8-11(9)7-3-1-5-10-11/h1-5H2,(H2,7,8,9)

InChIKey

DZKGMGPLDJOVCX-UHFFFAOYSA-N

Compound name

N-(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 25
References: 19
Patents: 198.03249 Da
Monoisotopic Mass: -0.3
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]+	199.03977	139.7
[M+Na]+	221.02171	145.6
[M-H]-	197.02521	139.3
[M+NH4]+	216.06631	158.3
[M+K]+	236.99565	143.8
[M+H-H2O]+	181.02975	132.4
[M+HCOO]-	243.03069	159.6
[M+CH3COO]-	257.04634	178.8
[M+Na-2H]-	219.00716	144.5
[M]+	198.03194	137.9
[M]-	198.03304	137.9

Literature stripe

literature stripe

Patent stripe

patents stripe