CID 84772

Guaiacol nicotinate

Structural Information

Molecular Formula

C₁₃H₁₁NO₃

SMILES

COC1=CC=CC=C1OC(=O)C2=CN=CC=C2

InChI

InChI=1S/C13H11NO3/c1-16-11-6-2-3-7-12(11)17-13(15)10-5-4-8-14-9-10/h2-9H,1H3

InChIKey

KVPUDAXRVGUATI-UHFFFAOYSA-N

Compound name

(2-methoxyphenyl) pyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 229.0739 Da
Monoisotopic Mass: 2.2
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]+	230.081176	148.5
[M+Na]+	252.063118	156.4
[M-H]-	228.066624	154.1
[M+NH4]+	247.107723	164.8
[M+K]+	268.037058	154.1
[M+H-H2O]+	212.071160	140.2
[M+HCOO]-	274.072101	171.8
[M+CH3COO]-	288.087751	188.3
[M+Na-2H]-	250.048566	155.3
[M]+	229.07335142	150.9
[M]-	229.07444858	150.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe