CID 3006622

Schembl29323752

Structural Information

Molecular Formula
C8H12N4O4S
SMILES
C1=NN(C(=S)N=C1N)[C@H]2C(C([C@H](O2)CO)O)O
InChI
InChI=1S/C8H12N4O4S/c9-4-1-10-12(8(17)11-4)7-6(15)5(14)3(2-13)16-7/h1,3,5-7,13-15H,2H2,(H2,9,11,17)/t3-,5?,6?,7-/m1/s1
InChIKey
FIVVYZARFUKBGF-QNKHKLGJSA-N
Compound name
5-amino-2-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

260.05792 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.06520 155.7
[M+Na]+ 283.04714 165.3
[M-H]- 259.05064 156.0
[M+NH4]+ 278.09174 167.5
[M+K]+ 299.02108 161.3
[M+H-H2O]+ 243.05518 148.9
[M+HCOO]- 305.05612 167.0
[M+CH3COO]- 319.07177 188.1
[M+Na-2H]- 281.03259 154.6
[M]+ 260.05737 154.8
[M]- 260.05847 154.8
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