CID 14271893

Unii-s5k9z6c3hr

Structural Information

Molecular Formula

C₁₆H₁₄ClNO₅

SMILES

CC1=C(C(=C(C(=N1)CO)C(=O)O)C2=CC=CC=C2Cl)C(=O)OC

InChI

InChI=1S/C16H14ClNO5/c1-8-12(16(22)23-2)13(9-5-3-4-6-10(9)17)14(15(20)21)11(7-19)18-8/h3-6,19H,7H2,1-2H3,(H,20,21)

InChIKey

LVNJJYWFSCGLNZ-UHFFFAOYSA-N

Compound name

4-(2-chlorophenyl)-2-(hydroxymethyl)-5-methoxycarbonyl-6-methylpyridine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 335.05606 Da
Monoisotopic Mass: 2.0
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]+	336.063336	170.4
[M+Na]+	358.045278	180.1
[M-H]-	334.048784	174.3
[M+NH4]+	353.089883	182.8
[M+K]+	374.019218	175.5
[M+H-H2O]+	318.053320	163.7
[M+HCOO]-	380.054261	184.8
[M+CH3COO]-	394.069911	205.6
[M+Na-2H]-	356.030726	170.6
[M]+	335.05551142	175.8
[M]-	335.05660858	175.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.