CID 20401470

Schembl10948586

Structural Information

Molecular Formula

C₈H₁₀ClNO₂

SMILES

COC1=C(N=CC(=C1)CCl)OC

InChI

InChI=1S/C8H10ClNO2/c1-11-7-3-6(4-9)5-10-8(7)12-2/h3,5H,4H2,1-2H3

InChIKey

RRMHZRFCQGMBMW-UHFFFAOYSA-N

Compound name

5-(chloromethyl)-2,3-dimethoxypyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 187.04001 Da
Monoisotopic Mass: 1.5
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]+	188.04729	134.4
[M+Na]+	210.02923	144.8
[M-H]-	186.03273	137.1
[M+NH4]+	205.07383	154.3
[M+K]+	226.00317	142.2
[M+H-H2O]+	170.03727	128.9
[M+HCOO]-	232.03821	153.9
[M+CH3COO]-	246.05386	181.1
[M+Na-2H]-	208.01468	141.4
[M]+	187.03946	140.0
[M]-	187.04056	140.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe