CID 23547

Pyroxychlor

Structural Information

Molecular Formula

C₇H₅Cl₄NO

SMILES

COC1=NC(=CC(=C1)C(Cl)(Cl)Cl)Cl

InChI

InChI=1S/C7H5Cl4NO/c1-13-6-3-4(7(9,10)11)2-5(8)12-6/h2-3H,1H3

InChIKey

RPCKKUFLSMORHB-UHFFFAOYSA-N

Compound name

2-chloro-6-methoxy-4-(trichloromethyl)pyridine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 4371
Patents: 258.91254 Da
Monoisotopic Mass: 3.7
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]+	259.919816	147.0
[M+Na]+	281.901758	157.5
[M-H]-	257.905264	146.4
[M+NH4]+	276.946363	163.6
[M+K]+	297.875698	152.5
[M+H-H2O]+	241.909800	143.3
[M+HCOO]-	303.910741	148.4
[M+CH3COO]-	317.926391	192.3
[M+Na-2H]-	279.887206	151.4
[M]+	258.91199142	149.6
[M]-	258.91308858	149.6

Literature stripe

literature stripe

Patent stripe

patents stripe