CID 216848

Brn 1083553

Structural Information

Molecular Formula

C₈H₁₈ClN₂O₅PS

SMILES

CS(=O)(=O)OCCN1CCCOP1(=O)NCCCl

InChI

InChI=1S/C8H18ClN2O5PS/c1-18(13,14)16-8-6-11-5-2-7-15-17(11,12)10-4-3-9/h2-8H2,1H3,(H,10,12)

InChIKey

YAYVNPIXOHXJPJ-UHFFFAOYSA-N

Compound name

2-[2-(2-chloroethylamino)-2-oxo-1,3,2lambda5-oxazaphosphinan-3-yl]ethyl methanesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 320.03625 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]+	321.043526	159.8
[M+Na]+	343.025468	165.8
[M-H]-	319.028974	161.1
[M+NH4]+	338.070073	174.8
[M+K]+	358.999408	164.6
[M+H-H2O]+	303.033510	152.6
[M+HCOO]-	365.034451	175.2
[M+CH3COO]-	379.050101	200.5
[M+Na-2H]-	341.010916	163.1
[M]+	320.03570142	165.6
[M]-	320.03679858	165.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe