CID 84581

Phosphoric acid, bis(3-chloropropyl) p-nitrophenyl ester

Structural Information

Molecular Formula

C₁₂H₁₆Cl₂NO₆P

SMILES

C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(OCCCCl)OCCCCl

InChI

InChI=1S/C12H16Cl2NO6P/c13-7-1-9-19-22(18,20-10-2-8-14)21-12-5-3-11(4-6-12)15(16)17/h3-6H,1-2,7-10H2

InChIKey

GNBHORGCHRXVMA-UHFFFAOYSA-N

Compound name

bis(3-chloropropyl) (4-nitrophenyl) phosphate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 371.00922 Da
Monoisotopic Mass: 3.1
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]+	372.016496	177.3
[M+Na]+	393.998438	183.5
[M-H]-	370.001944	179.2
[M+NH4]+	389.043043	190.7
[M+K]+	409.972378	176.2
[M+H-H2O]+	354.006480	174.9
[M+HCOO]-	416.007421	197.0
[M+CH3COO]-	430.023071	205.3
[M+Na-2H]-	391.983886	182.2
[M]+	371.00867142	186.5
[M]-	371.00976858	186.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.