CID 14083517

109880-43-5

Structural Information

Molecular Formula

C₈H₈ClNO₃

SMILES

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

InChI

InChI=1S/C8H8ClNO3/c1-13-8(12)7-3-5(9)2-6(4-11)10-7/h2-3,11H,4H2,1H3

InChIKey

VOHMXHMSILAEDI-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 201.01927 Da
Monoisotopic Mass: 0.8
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]+	202.02655	136.6
[M+Na]+	224.00849	146.6
[M-H]-	200.01199	138.2
[M+NH4]+	219.05309	155.1
[M+K]+	239.98243	143.5
[M+H-H2O]+	184.01653	131.4
[M+HCOO]-	246.01747	154.1
[M+CH3COO]-	260.03312	179.8
[M+Na-2H]-	221.99394	142.0
[M]+	201.01872	140.4
[M]-	201.01982	140.4

Literature stripe

literature stripe

Patent stripe

patents stripe