CID 90164

23561-36-6

Structural Information

Molecular Formula

C₇H₅Cl₃NO₄P

SMILES

C1=CC(=C(C=C1[N+](=O)[O-])CCl)OP(=O)(Cl)Cl

InChI

InChI=1S/C7H5Cl3NO4P/c8-4-5-3-6(11(12)13)1-2-7(5)15-16(9,10)14/h1-3H,4H2

InChIKey

KWKRRLZRKOWLBW-UHFFFAOYSA-N

Compound name

2-(chloromethyl)-1-dichlorophosphoryloxy-4-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 302.9022 Da
Monoisotopic Mass: 3.0
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]+	303.90948	154.4
[M+Na]+	325.89142	163.6
[M-H]-	301.89492	156.1
[M+NH4]+	320.93602	170.8
[M+K]+	341.86536	155.7
[M+H-H2O]+	285.89946	154.5
[M+HCOO]-	347.90040	169.6
[M+CH3COO]-	361.91605	192.9
[M+Na-2H]-	323.87687	159.3
[M]+	302.90165	159.5
[M]-	302.90275	159.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe