CID 8682

Oxythiamine

Structural Information

Molecular Formula
C12H16N3O2S
SMILES
CC1=C(SC=[N+]1CC2=CN=C(NC2=O)C)CCO
InChI
InChI=1S/C12H15N3O2S/c1-8-11(3-4-16)18-7-15(8)6-10-5-13-9(2)14-12(10)17/h5,7,16H,3-4,6H2,1-2H3/p+1
InChIKey
SRDGSXVLAVRBLU-UHFFFAOYSA-O
Compound name
5-[[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

229
References

512
Patents

266.0963 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.10358 157.5
[M+Na]+ 289.08552 172.1
[M+NH4]+ 284.13012 164.9
[M+K]+ 305.05946 166.8
[M-H]- 265.08902 160.1
[M+Na-2H]- 287.07097 163.4
[M]+ 266.09575 160.9
[M]- 266.09685 160.9
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