CID 3084712

Tert-butylphenyl dichlorophosphate

Structural Information

Molecular Formula

C₁₀H₁₃Cl₂O₂P

SMILES

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

InChI

InChI=1S/C10H13Cl2O2P/c1-10(2,3)8-4-6-9(7-5-8)14-15(11,12)13/h4-7H,1-3H3

InChIKey

LYGYPAUNHUFEHM-UHFFFAOYSA-N

Compound name

1-tert-butyl-4-dichlorophosphoryloxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 266.00302 Da
Monoisotopic Mass: 4.5
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]+	267.010296	154.7
[M+Na]+	288.992238	164.7
[M-H]-	264.995744	157.5
[M+NH4]+	284.036843	173.8
[M+K]+	304.966178	160.1
[M+H-H2O]+	249.000280	149.1
[M+HCOO]-	311.001221	172.0
[M+CH3COO]-	325.016871	194.1
[M+Na-2H]-	286.977686	158.7
[M]+	266.00247142	161.0
[M]-	266.00356858	161.0

Literature stripe

literature stripe

Patent stripe

patents stripe