CID 68456565

892665-47-3

Structural Information

Molecular Formula

C₈H₇Cl₂NO₂

SMILES

COC(=O)C1=CC(=CC(=N1)CCl)Cl

InChI

InChI=1S/C8H7Cl2NO2/c1-13-8(12)7-3-5(10)2-6(4-9)11-7/h2-3H,4H2,1H3

InChIKey

BJOUKJAYPIASOQ-UHFFFAOYSA-N

Compound name

methyl 4-chloro-6-(chloromethyl)pyridine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 218.98538 Da
Monoisotopic Mass: 2.1
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]+	219.992656	138.3
[M+Na]+	241.974598	149.1
[M-H]-	217.978104	140.5
[M+NH4]+	237.019203	157.1
[M+K]+	257.948538	144.9
[M+H-H2O]+	201.982640	133.6
[M+HCOO]-	263.983581	151.9
[M+CH3COO]-	277.999231	185.1
[M+Na-2H]-	239.960046	143.4
[M]+	218.98483142	143.4
[M]-	218.98592858	143.4

Literature stripe

literature stripe

Patent stripe

patents stripe