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]+ 259.085946 155.9
[M+Na]+ 281.067888 165.6
[M-H]- 257.071394 156.8
[M+NH4]+ 276.112493 169.9
[M+K]+ 297.041828 160.9
[M+H-H2O]+ 241.075930 148.9
[M+HCOO]- 303.076871 169.0
[M+CH3COO]- 317.092521 190.7
[M+Na-2H]- 279.053336 154.2
[M]+ 258.07812142 155.3
[M]- 258.07921858 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.