CID 6094

4-deoxypyridoxine

Structural Information

Molecular Formula

C₈H₁₁NO₂

SMILES

CC1=C(C(=NC=C1CO)C)O

InChI

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

InChIKey

KKOWAYISKWGDBG-UHFFFAOYSA-N

Compound name

5-(hydroxymethyl)-2,4-dimethylpyridin-3-ol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 79
References: 1092
Patents: 153.07898 Da
Monoisotopic Mass: -0.1
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]+	154.086256	130.4
[M+Na]+	176.068198	140.2
[M-H]-	152.071704	131.0
[M+NH4]+	171.112803	149.7
[M+K]+	192.042138	137.7
[M+H-H2O]+	136.076240	125.1
[M+HCOO]-	198.077181	151.4
[M+CH3COO]-	212.092831	173.2
[M+Na-2H]-	174.053646	136.1
[M]+	153.07843142	130.8
[M]-	153.07952858	130.8

Literature stripe

literature stripe

Patent stripe

patents stripe