CID 3346835

102037-93-4

Structural Information

Molecular Formula

C₁₄H₁₃NO₂

SMILES

COC(=O)C(C1=CC=CC=C1)C2=CC=CC=N2

InChI

InChI=1S/C14H13NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-10,13H,1H3

InChIKey

KKHXWKFQTDTPJB-UHFFFAOYSA-N

Compound name

methyl 2-phenyl-2-pyridin-2-ylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 227.09464 Da
Monoisotopic Mass: 1.8
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]+	228.10192	150.3
[M+Na]+	250.08386	156.6
[M-H]-	226.08736	155.4
[M+NH4]+	245.12846	166.4
[M+K]+	266.05780	154.0
[M+H-H2O]+	210.09190	142.0
[M+HCOO]-	272.09284	172.0
[M+CH3COO]-	286.10849	188.9
[M+Na-2H]-	248.06931	156.1
[M]+	227.09409	150.7
[M]-	227.09519	150.7

Literature stripe

literature stripe

Patent stripe

patents stripe