CID 57830563

1-(6-methoxypyridin-3-yl)propan-1-one

Structural Information

Molecular Formula

C₉H₁₁NO₂

SMILES

CCC(=O)C1=CN=C(C=C1)OC

InChI

InChI=1S/C9H11NO2/c1-3-8(11)7-4-5-9(12-2)10-6-7/h4-6H,3H2,1-2H3

InChIKey

QPQZLVUOFQEHBY-UHFFFAOYSA-N

Compound name

1-(6-methoxy-3-pyridinyl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 41
Patents: 165.07898 Da
Monoisotopic Mass: 1.3
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]+	166.086256	133.0
[M+Na]+	188.068198	141.3
[M-H]-	164.071704	135.5
[M+NH4]+	183.112803	152.4
[M+K]+	204.042138	140.3
[M+H-H2O]+	148.076240	126.5
[M+HCOO]-	210.077181	156.0
[M+CH3COO]-	224.092831	179.1
[M+Na-2H]-	186.053646	139.4
[M]+	165.07843142	135.4
[M]-	165.07952858	135.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe