CID 67530

Thiothiamine

Structural Information

Molecular Formula
C12H16N4OS2
SMILES
CC1=C(SC(=S)N1CC2=CN=C(N=C2N)C)CCO
InChI
InChI=1S/C12H16N4OS2/c1-7-10(3-4-17)19-12(18)16(7)6-9-5-14-8(2)15-11(9)13/h5,17H,3-4,6H2,1-2H3,(H2,13,14,15)
InChIKey
SQOCQQPFEFRKBV-UHFFFAOYSA-N
Compound name
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

101
Patents

296.07657 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.08385 163.4
[M+Na]+ 319.06579 175.0
[M-H]- 295.06929 165.7
[M+NH4]+ 314.11039 177.4
[M+K]+ 335.03973 167.3
[M+H-H2O]+ 279.07383 156.6
[M+HCOO]- 341.07477 174.0
[M+CH3COO]- 355.09042 201.2
[M+Na-2H]- 317.05124 160.5
[M]+ 296.07602 166.4
[M]- 296.07712 166.4
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