CID 21805

Fospirate

Structural Information

Molecular Formula

C₇H₇Cl₃NO₄P

SMILES

COP(=O)(OC)OC1=NC(=C(C=C1Cl)Cl)Cl

InChI

InChI=1S/C7H7Cl3NO4P/c1-13-16(12,14-2)15-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3

InChIKey

XCBOKUAJQWDYNI-UHFFFAOYSA-N

Compound name

dimethyl (3,5,6-trichloropyridin-2-yl) phosphate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 5334
Patents: 304.91782 Da
Monoisotopic Mass: 2.6
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]+	305.92510	150.3
[M+Na]+	327.90704	162.2
[M-H]-	303.91054	151.5
[M+NH4]+	322.95164	166.8
[M+K]+	343.88098	158.6
[M+H-H2O]+	287.91508	144.6
[M+HCOO]-	349.91602	163.7
[M+CH3COO]-	363.93167	199.6
[M+Na-2H]-	325.89249	153.4
[M]+	304.91727	159.8
[M]-	304.91837	159.8

Literature stripe

literature stripe

Patent stripe

patents stripe