CID 119701

27693-42-1

Structural Information

Molecular Formula

C₁₄H₁₃NO₃

SMILES

COC1=C(C=C(C=C1)C(=O)C2=CC=CC=N2)OC

InChI

InChI=1S/C14H13NO3/c1-17-12-7-6-10(9-13(12)18-2)14(16)11-5-3-4-8-15-11/h3-9H,1-2H3

InChIKey

CUTYZBYXXYWWHB-UHFFFAOYSA-N

Compound name

(3,4-dimethoxyphenyl)-pyridin-2-ylmethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 243.08954 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]+	244.096816	152.6
[M+Na]+	266.078758	160.9
[M-H]-	242.082264	158.3
[M+NH4]+	261.123363	168.5
[M+K]+	282.052698	158.4
[M+H-H2O]+	226.086800	144.2
[M+HCOO]-	288.087741	175.5
[M+CH3COO]-	302.103391	193.1
[M+Na-2H]-	264.064206	158.1
[M]+	243.08899142	155.9
[M]-	243.09008858	155.9

Literature stripe

literature stripe

Patent stripe

patents stripe