CID 3057346

5-ethylthiopyridoxin hydrochlorid [german]

Structural Information

Molecular Formula

C₁₀H₁₅NO₂S

SMILES

CCSCC1=CN=C(C(=C1CO)O)C

InChI

InChI=1S/C10H15NO2S/c1-3-14-6-8-4-11-7(2)10(13)9(8)5-12/h4,12-13H,3,5-6H2,1-2H3

InChIKey

CPNZLHLKWZMHRY-UHFFFAOYSA-N

Compound name

5-(ethylsulfanylmethyl)-4-(hydroxymethyl)-2-methylpyridin-3-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 213.08235 Da
Monoisotopic Mass: 0.9
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]+	214.089626	145.1
[M+Na]+	236.071568	153.9
[M-H]-	212.075074	145.3
[M+NH4]+	231.116173	162.5
[M+K]+	252.045508	149.8
[M+H-H2O]+	196.079610	139.3
[M+HCOO]-	258.080551	160.1
[M+CH3COO]-	272.096201	183.1
[M+Na-2H]-	234.057016	146.5
[M]+	213.08180142	148.3
[M]-	213.08289858	148.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe