CID 30855

Pyridoxine 5-thioacetate

Structural Information

Molecular Formula
C10H13NO3S
SMILES
CC1=NC=C(C(=C1O)CO)CSC(=O)C
InChI
InChI=1S/C10H13NO3S/c1-6-10(14)9(4-12)8(3-11-6)5-15-7(2)13/h3,12,14H,4-5H2,1-2H3
InChIKey
RYECBGOLQYHLED-UHFFFAOYSA-N
Compound name
S-[[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl] ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.06161 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.06889 147.7
[M+Na]+ 250.05083 156.4
[M-H]- 226.05433 148.0
[M+NH4]+ 245.09543 164.3
[M+K]+ 266.02477 152.7
[M+H-H2O]+ 210.05887 141.8
[M+HCOO]- 272.05981 162.1
[M+CH3COO]- 286.07546 184.6
[M+Na-2H]- 248.03628 148.1
[M]+ 227.06106 151.0
[M]- 227.06216 151.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe