CID 47815

66108-37-0

Structural Information

Molecular Formula

C₁₁H₁₈Br₂Cl₅O₄P

SMILES

C(C(CCl)OP(=O)(OCC(CCl)(CBr)CBr)OC(CCl)CCl)Cl

InChI

InChI=1S/C11H18Br2Cl5O4P/c12-5-11(6-13,7-18)8-20-23(19,21-9(1-14)2-15)22-10(3-16)4-17/h9-10H,1-8H2

InChIKey

XPNOZWKYSGBXLU-UHFFFAOYSA-N

Compound name

[2,2-bis(bromomethyl)-3-chloropropyl] bis(1,3-dichloropropan-2-yl) phosphate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 37
Patents: 577.7752 Da
Monoisotopic Mass: 4.2
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]+	578.782476	199.3
[M+Na]+	600.764418	209.9
[M-H]-	576.767924	200.0
[M+NH4]+	595.809023	211.1
[M+K]+	616.738358	191.2
[M+H-H2O]+	560.772460	206.2
[M+HCOO]-	622.773401	194.6
[M+CH3COO]-	636.789051	236.0
[M+Na-2H]-	598.749866	198.0
[M]+	577.77465142	232.8
[M]-	577.77574858	232.8

Literature stripe

literature stripe

Patent stripe

patents stripe