CID 85152

15871-78-0

Structural Information

Molecular Formula

C₁₄H₁₄N₂O₄

SMILES

CC1=NC=C(C(=C1O)CO)COC(=O)C2=CN=CC=C2

InChI

InChI=1S/C14H14N2O4/c1-9-13(18)12(7-17)11(6-16-9)8-20-14(19)10-3-2-4-15-5-10/h2-6,17-18H,7-8H2,1H3

InChIKey

LOZUXFQXMUUIGR-UHFFFAOYSA-N

Compound name

[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl pyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 274.09537 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]+	275.102646	161.4
[M+Na]+	297.084588	169.6
[M-H]-	273.088094	163.3
[M+NH4]+	292.129193	173.5
[M+K]+	313.058528	165.8
[M+H-H2O]+	257.092630	152.7
[M+HCOO]-	319.093571	180.1
[M+CH3COO]-	333.109221	193.7
[M+Na-2H]-	295.070036	165.3
[M]+	274.09482142	163.2
[M]-	274.09591858	163.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe