CID 5152686

Methyl 4-(pyridin-4-yl)benzoate

Structural Information

Molecular Formula

C₁₃H₁₁NO₂

SMILES

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

InChI

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

InChIKey

QQQMCQRQWVXBOY-UHFFFAOYSA-N

Compound name

methyl 4-pyridin-4-ylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 153
Patents: 213.07898 Da
Monoisotopic Mass: 2.9
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]+	214.08626	146.1
[M+Na]+	236.06820	161.3
[M+NH4]+	231.11280	154.7
[M+K]+	252.04214	153.9
[M-H]-	212.07170	150.1
[M+Na-2H]-	234.05365	156.2
[M]+	213.07843	149.5
[M]-	213.07953	149.5

Literature stripe

literature stripe

Patent stripe

patents stripe