CID 51856

3-pyridinol, 4,5-bis(acetylthiomethyl)-2-methyl-

Structural Information

Molecular Formula
C12H15NO3S2
SMILES
CC1=NC=C(C(=C1O)CSC(=O)C)CSC(=O)C
InChI
InChI=1S/C12H15NO3S2/c1-7-12(16)11(6-18-9(3)15)10(4-13-7)5-17-8(2)14/h4,16H,5-6H2,1-3H3
InChIKey
ARDUHCGSOAFUTR-UHFFFAOYSA-N
Compound name
S-[[4-(acetylsulfanylmethyl)-5-hydroxy-6-methylpyridin-3-yl]methyl] ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.04935 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.05663 159.7
[M+Na]+ 308.03857 167.5
[M-H]- 284.04207 160.6
[M+NH4]+ 303.08317 174.5
[M+K]+ 324.01251 162.4
[M+H-H2O]+ 268.04661 153.3
[M+HCOO]- 330.04755 168.2
[M+CH3COO]- 344.06320 197.0
[M+Na-2H]- 306.02402 156.9
[M]+ 285.04880 164.7
[M]- 285.04990 164.7
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

No patent data available for this compound.