CID 128314

4-(s-ethanol)-sulfido-cyclophosphamide

Structural Information

Molecular Formula

C₉H₁₉Cl₂N₂O₃PS

SMILES

C1COP(=O)(NC1SCCO)N(CCCl)CCCl

InChI

InChI=1S/C9H19Cl2N2O3PS/c10-2-4-13(5-3-11)17(15)12-9(1-7-16-17)18-8-6-14/h9,14H,1-8H2,(H,12,15)

InChIKey

ONLNXYIUEGBZJG-UHFFFAOYSA-N

Compound name

2-[[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda5-oxazaphosphinan-4-yl]sulfanyl]ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 336.0231 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]+	337.030376	162.5
[M+Na]+	359.012318	167.2
[M-H]-	335.015824	161.7
[M+NH4]+	354.056923	176.8
[M+K]+	374.986258	163.7
[M+H-H2O]+	319.020360	156.2
[M+HCOO]-	381.021301	170.9
[M+CH3COO]-	395.036951	203.1
[M+Na-2H]-	356.997766	161.6
[M]+	336.02255142	166.1
[M]-	336.02364858	166.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.