CID 109003

Isopropylphenyl dichlorophosphate

Structural Information

Molecular Formula

C₉H₁₁Cl₂O₂P

SMILES

CC(C)C1=CC=CC=C1OP(=O)(Cl)Cl

InChI

InChI=1S/C9H11Cl2O2P/c1-7(2)8-5-3-4-6-9(8)13-14(10,11)12/h3-7H,1-2H3

InChIKey

BKMVKEHNEIKUMZ-UHFFFAOYSA-N

Compound name

1-dichlorophosphoryloxy-2-propan-2-ylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 46
Patents: 251.98737 Da
Monoisotopic Mass: 3.9
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]+	252.99465	148.3
[M+Na]+	274.97659	158.1
[M-H]-	250.98009	151.0
[M+NH4]+	270.02119	167.8
[M+K]+	290.95053	153.7
[M+H-H2O]+	234.98463	142.7
[M+HCOO]-	296.98557	166.6
[M+CH3COO]-	311.00122	192.2
[M+Na-2H]-	272.96204	150.8
[M]+	251.98682	154.4
[M]-	251.98792	154.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe