CID 120267

Oxo thiamine

Structural Information

Molecular Formula
C12H16N4O2S
SMILES
CC1=C(SC(=O)N1CC2=CN=C(N=C2N)C)CCO
InChI
InChI=1S/C12H16N4O2S/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
VXCONGLPCAPYEU-UHFFFAOYSA-N
Compound name
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

6
Patents

280.0994 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.10668 162.9
[M+Na]+ 303.08862 174.1
[M-H]- 279.09212 165.6
[M+NH4]+ 298.13322 177.1
[M+K]+ 319.06256 168.5
[M+H-H2O]+ 263.09666 155.2
[M+HCOO]- 325.09760 179.2
[M+CH3COO]- 339.11325 198.9
[M+Na-2H]- 301.07407 161.8
[M]+ 280.09885 166.5
[M]- 280.09995 166.5
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