CID 214369

Methylthioethylthiamine

Structural Information

Molecular Formula
C13H19N4S2
SMILES
CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCSC
InChI
InChI=1S/C13H19N4S2/c1-9-12(4-5-18-3)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
VUDHTOQWNRYDKV-UHFFFAOYSA-N
Compound name
2-methyl-5-[[4-methyl-5-(2-methylsulfanylethyl)-1,3-thiazol-3-ium-3-yl]methyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

295.1051 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.11238 160.6
[M+Na]+ 318.09432 171.1
[M-H]- 294.09782 164.1
[M+NH4]+ 313.13892 174.9
[M+K]+ 334.06826 159.0
[M+H-H2O]+ 278.10236 155.6
[M+HCOO]- 340.10330 171.8
[M+CH3COO]- 354.11895 197.4
[M+Na-2H]- 316.07977 161.0
[M]+ 295.10455 162.9
[M]- 295.10565 162.9
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

patents stripe