CID 211975

23793-23-9

Structural Information

Molecular Formula
C9H13NO2S
SMILES
CC1=NC=C(C(=C1O)CO)CSC
InChI
InChI=1S/C9H13NO2S/c1-6-9(12)8(4-11)7(3-10-6)5-13-2/h3,11-12H,4-5H2,1-2H3
InChIKey
YZCFCAJTKKMAAN-UHFFFAOYSA-N
Compound name
4-(hydroxymethyl)-2-methyl-5-(methylsulfanylmethyl)pyridin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

199.0667 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.07398 140.7
[M+Na]+ 222.05592 150.0
[M-H]- 198.05942 141.1
[M+NH4]+ 217.10052 158.7
[M+K]+ 238.02986 146.1
[M+H-H2O]+ 182.06396 135.1
[M+HCOO]- 244.06490 156.1
[M+CH3COO]- 258.08055 180.1
[M+Na-2H]- 220.04137 142.6
[M]+ 199.06615 143.5
[M]- 199.06725 143.5
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.