CID 214367

Methylsulfinylethylthiamine

Structural Information

Molecular Formula
C13H19N4OS2
SMILES
CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCS(=O)C
InChI
InChI=1S/C13H19N4OS2/c1-9-12(4-5-20(3)18)19-8-17(9)7-11-6-15-10(2)16-13(11)14/h6,8H,4-5,7H2,1-3H3,(H2,14,15,16)/q+1
InChIKey
RKHRKGUYYRLRST-UHFFFAOYSA-N
Compound name
2-methyl-5-[[4-methyl-5-(2-methylsulfinylethyl)-1,3-thiazol-3-ium-3-yl]methyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.10004 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.10732 164.7
[M+Na]+ 334.08926 174.7
[M-H]- 310.09276 168.3
[M+NH4]+ 329.13386 178.1
[M+K]+ 350.06320 163.0
[M+H-H2O]+ 294.09730 159.8
[M+HCOO]- 356.09824 175.2
[M+CH3COO]- 370.11389 199.2
[M+Na-2H]- 332.07471 164.4
[M]+ 311.09949 167.0
[M]- 311.10059 167.0
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.