CID 5220484

Mesityl dichlorophosphate

Structural Information

Molecular Formula

C₉H₁₁Cl₂O₂P

SMILES

CC1=CC(=C(C(=C1)C)OP(=O)(Cl)Cl)C

InChI

InChI=1S/C9H11Cl2O2P/c1-6-4-7(2)9(8(3)5-6)13-14(10,11)12/h4-5H,1-3H3

InChIKey

VSLBACCOWAWFEY-UHFFFAOYSA-N

Compound name

2-dichlorophosphoryloxy-1,3,5-trimethylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
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	147.4
[M+Na]+	274.97659	159.2
[M-H]-	250.98009	150.7
[M+NH4]+	270.02119	167.6
[M+K]+	290.95053	154.5
[M+H-H2O]+	234.98463	142.2
[M+HCOO]-	296.98557	166.6
[M+CH3COO]-	311.00122	193.7
[M+Na-2H]-	272.96204	149.9
[M]+	251.98682	154.8
[M]-	251.98792	154.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe