CID 66545096

Methyl 4-[5-(hydroxymethyl)pyridin-2-yl]benzoate

Structural Information

Molecular Formula

C₁₄H₁₃NO₃

SMILES

COC(=O)C1=CC=C(C=C1)C2=NC=C(C=C2)CO

InChI

InChI=1S/C14H13NO3/c1-18-14(17)12-5-3-11(4-6-12)13-7-2-10(9-16)8-15-13/h2-8,16H,9H2,1H3

InChIKey

LDDGTWKKGGTSIS-UHFFFAOYSA-N

Compound name

methyl 4-[5-(hydroxymethyl)-2-pyridinyl]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 243.08954 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]+	244.096816	153.4
[M+Na]+	266.078758	161.3
[M-H]-	242.082264	157.7
[M+NH4]+	261.123363	168.7
[M+K]+	282.052698	158.0
[M+H-H2O]+	226.086800	145.4
[M+HCOO]-	288.087741	174.8
[M+CH3COO]-	302.103391	189.9
[M+Na-2H]-	264.064206	158.4
[M]+	243.08899142	154.7
[M]-	243.09008858	154.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe