CID 46318111

1-(5,6-dimethoxypyridin-2-yl)ethanone

Structural Information

Molecular Formula

C₉H₁₁NO₃

SMILES

CC(=O)C1=NC(=C(C=C1)OC)OC

InChI

InChI=1S/C9H11NO3/c1-6(11)7-4-5-8(12-2)9(10-7)13-3/h4-5H,1-3H3

InChIKey

XNEPIRBDNGNMDZ-UHFFFAOYSA-N

Compound name

1-(5,6-dimethoxy-2-pyridinyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 181.0739 Da
Monoisotopic Mass: 1.1
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]+	182.081176	135.3
[M+Na]+	204.063118	144.5
[M-H]-	180.066624	138.2
[M+NH4]+	199.107723	154.4
[M+K]+	220.037058	144.0
[M+H-H2O]+	164.071160	128.9
[M+HCOO]-	226.072101	158.5
[M+CH3COO]-	240.087751	182.3
[M+Na-2H]-	202.048566	141.1
[M]+	181.07335142	139.5
[M]-	181.07444858	139.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe