CID 735961

4-methylphenyl pyridine-3-carboxylate

Structural Information

Molecular Formula

C₁₃H₁₁NO₂

SMILES

CC1=CC=C(C=C1)OC(=O)C2=CN=CC=C2

InChI

InChI=1S/C13H11NO2/c1-10-4-6-12(7-5-10)16-13(15)11-3-2-8-14-9-11/h2-9H,1H3

InChIKey

YBUBSLHHVFYHMV-UHFFFAOYSA-N

Compound name

(4-methylphenyl) pyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 17
Patents: 213.07898 Da
Monoisotopic Mass: 2.8
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]+	214.086256	145.3
[M+Na]+	236.068198	153.3
[M-H]-	212.071704	150.9
[M+NH4]+	231.112803	162.3
[M+K]+	252.042138	150.5
[M+H-H2O]+	196.076240	137.3
[M+HCOO]-	258.077181	168.4
[M+CH3COO]-	272.092831	186.2
[M+Na-2H]-	234.053646	152.1
[M]+	213.07843142	146.3
[M]-	213.07952858	146.3

Literature stripe

literature stripe

Patent stripe

patents stripe