CID 75267

Chlorooxon

Structural Information

Molecular Formula

C₈H₉ClNO₆P

SMILES

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

InChI

InChI=1S/C8H9ClNO6P/c1-14-17(13,15-2)16-6-3-4-8(10(11)12)7(9)5-6/h3-5H,1-2H3

InChIKey

LVSQMNHBBYWRRX-UHFFFAOYSA-N

Compound name

(3-chloro-4-nitrophenyl) dimethyl phosphate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 37
Patents: 280.9856 Da
Monoisotopic Mass: 1.8
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]+	281.99288	151.8
[M+Na]+	303.97482	160.5
[M-H]-	279.97832	155.4
[M+NH4]+	299.01942	168.7
[M+K]+	319.94876	155.4
[M+H-H2O]+	263.98286	149.7
[M+HCOO]-	325.98380	178.0
[M+CH3COO]-	339.99945	190.1
[M+Na-2H]-	301.96027	159.0
[M]+	280.98505	158.9
[M]-	280.98615	158.9

Literature stripe

literature stripe

Patent stripe

patents stripe