CID 127131

4-hydroperoxydechlorocyclophosphamide

Structural Information

Molecular Formula

C₇H₁₇N₂O₄P

SMILES

CCN(CC)P1(=O)NC(CCO1)OO

InChI

InChI=1S/C7H17N2O4P/c1-3-9(4-2)14(11)8-7(13-10)5-6-12-14/h7,10H,3-6H2,1-2H3,(H,8,11)

InChIKey

GJXPHQZOVOSUNQ-UHFFFAOYSA-N

Compound name

N,N-diethyl-4-hydroperoxy-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 1
Patents: 224.09259 Da
Monoisotopic Mass: -0.2
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]+	225.09987	149.5
[M+Na]+	247.08181	154.4
[M-H]-	223.08531	149.3
[M+NH4]+	242.12641	166.4
[M+K]+	263.05575	155.7
[M+H-H2O]+	207.08985	141.2
[M+HCOO]-	269.09079	172.8
[M+CH3COO]-	283.10644	187.5
[M+Na-2H]-	245.06726	152.2
[M]+	224.09204	149.4
[M]-	224.09314	149.4

Literature stripe

literature stripe

Patent stripe

patents stripe