CID 76438

Bis(2-chloroethyl) phosphate

Structural Information

Molecular Formula

C₄H₉Cl₂O₄P

SMILES

C(CCl)OP(=O)(O)OCCCl

InChI

InChI=1S/C4H9Cl2O4P/c5-1-3-9-11(7,8)10-4-2-6/h1-4H2,(H,7,8)

InChIKey

PMGHIGLOERPWGC-UHFFFAOYSA-N

Compound name

bis(2-chloroethyl) hydrogen phosphate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 343
Patents: 221.96155 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]+	222.96883	138.6
[M+Na]+	244.95077	147.8
[M-H]-	220.95427	136.6
[M+NH4]+	239.99537	158.5
[M+K]+	260.92471	144.7
[M+H-H2O]+	204.95881	134.5
[M+HCOO]-	266.95975	157.0
[M+CH3COO]-	280.97540	181.6
[M+Na-2H]-	242.93622	143.0
[M]+	221.96100	146.2
[M]-	221.96210	146.2

Literature stripe

literature stripe

Patent stripe

patents stripe