CID 19347453

727375-13-5

Structural Information

Molecular Formula

C₈H₁₁NO₂

SMILES

CC1=CNC(=C(C1=O)C)CO

InChI

InChI=1S/C8H11NO2/c1-5-3-9-7(4-10)6(2)8(5)11/h3,10H,4H2,1-2H3,(H,9,11)

InChIKey

QAZJWGGYPDKWMQ-UHFFFAOYSA-N

Compound name

2-(hydroxymethyl)-3,5-dimethyl-1H-pyridin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 153.07898 Da
Monoisotopic Mass: 0.0
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]+	154.086256	129.4
[M+Na]+	176.068198	139.5
[M-H]-	152.071704	130.0
[M+NH4]+	171.112803	148.7
[M+K]+	192.042138	136.4
[M+H-H2O]+	136.076240	124.1
[M+HCOO]-	198.077181	150.6
[M+CH3COO]-	212.092831	172.4
[M+Na-2H]-	174.053646	135.1
[M]+	153.07843142	129.1
[M]-	153.07952858	129.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe