CID 5272909

Chembl185694

Structural Information

Molecular Formula
C9H14N4O3S
SMILES
CC1=NN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](S2)CO)O
InChI
InChI=1S/C9H14N4O3S/c1-4-8(10)11-9(16)13(12-4)7-2-5(15)6(3-14)17-7/h5-7,14-15H,2-3H2,1H3,(H2,10,11,16)/t5-,6+,7+/m0/s1
InChIKey
QPIYVWIBRVXHHI-RRKCRQDMSA-N
Compound name
5-amino-2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-6-methyl-1,2,4-triazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

258.07867 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.08595 155.9
[M+Na]+ 281.06789 165.6
[M-H]- 257.07139 156.8
[M+NH4]+ 276.11249 169.9
[M+K]+ 297.04183 160.9
[M+H-H2O]+ 241.07593 148.9
[M+HCOO]- 303.07687 169.0
[M+CH3COO]- 317.09252 190.7
[M+Na-2H]- 279.05334 154.2
[M]+ 258.07812 155.2
[M]- 258.07922 155.3
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

No patent data available for this compound.