CID 5271415

73514-92-8

Structural Information

Molecular Formula

C₁₆H₂₅Cl₂O₄P

SMILES

CCOP(=O)(CCCCCCOC1=C(C=CC=C1Cl)Cl)OCC

InChI

InChI=1S/C16H25Cl2O4P/c1-3-21-23(19,22-4-2)13-8-6-5-7-12-20-16-14(17)10-9-11-15(16)18/h9-11H,3-8,12-13H2,1-2H3

InChIKey

GBTQUMXCSHNNEV-UHFFFAOYSA-N

Compound name

1,3-dichloro-2-(6-diethoxyphosphorylhexoxy)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 382.08676 Da
Monoisotopic Mass: 4.6
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]+	383.09404	186.3
[M+Na]+	405.07598	193.9
[M-H]-	381.07948	188.0
[M+NH4]+	400.12058	200.8
[M+K]+	421.04992	188.8
[M+H-H2O]+	365.08402	178.9
[M+HCOO]-	427.08496	203.7
[M+CH3COO]-	441.10061	217.1
[M+Na-2H]-	403.06143	186.0
[M]+	382.08621	198.7
[M]-	382.08731	198.7

Literature stripe

literature stripe

Patent stripe

patents stripe