CID 85761

14663-72-0

Structural Information

Molecular Formula

C₁₂H₁₆Cl₂NO₆P

SMILES

CC(COP(=O)(OCC(C)Cl)OC1=CC=C(C=C1)[N+](=O)[O-])Cl

InChI

InChI=1S/C12H16Cl2NO6P/c1-9(13)7-19-22(18,20-8-10(2)14)21-12-5-3-11(4-6-12)15(16)17/h3-6,9-10H,7-8H2,1-2H3

InChIKey

LUKRJGLWDCRJHZ-UHFFFAOYSA-N

Compound name

bis(2-chloropropyl) (4-nitrophenyl) phosphate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 371.00922 Da
Monoisotopic Mass: 3.3
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	174.5
[M+Na]+	393.998438	180.3
[M-H]-	370.001944	176.7
[M+NH4]+	389.043043	187.9
[M+K]+	409.972378	174.1
[M+H-H2O]+	354.006480	172.8
[M+HCOO]-	416.007421	192.6
[M+CH3COO]-	430.023071	206.6
[M+Na-2H]-	391.983886	177.5
[M]+	371.00867142	182.7
[M]-	371.00976858	182.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.