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

7
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

literature stripe

Patent stripe

patents stripe