CID 99021

Tetrahydrothiamin

Structural Information

Molecular Formula
C12H20N4OS
SMILES
CC1C(SCN1CC2=CN=C(N=C2N)C)CCO
InChI
InChI=1S/C12H20N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,8,11,17H,3-4,6-7H2,1-2H3,(H2,13,14,15)
InChIKey
UHDJMGZAZNFDEZ-UHFFFAOYSA-N
Compound name
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazolidin-5-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

268.13577 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.143046 162.1
[M+Na]+ 291.124988 170.4
[M-H]- 267.128494 163.5
[M+NH4]+ 286.169593 176.5
[M+K]+ 307.098928 165.4
[M+H-H2O]+ 251.133030 154.2
[M+HCOO]- 313.133971 175.2
[M+CH3COO]- 327.149621 196.9
[M+Na-2H]- 289.110436 159.8
[M]+ 268.13522142 161.9
[M]- 268.13631858 161.9
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