CID 5272908

Chembl188359

Structural Information

Molecular Formula
C9H13N3O3S2
SMILES
CC1=NN(C(=O)NC1=S)[C@H]2C[C@@H]([C@H](S2)CO)O
InChI
InChI=1S/C9H13N3O3S2/c1-4-8(16)10-9(15)12(11-4)7-2-5(14)6(3-13)17-7/h5-7,13-14H,2-3H2,1H3,(H,10,15,16)/t5-,6+,7+/m0/s1
InChIKey
UPZBWOQSYNHVIW-RRKCRQDMSA-N
Compound name
2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-6-methyl-5-sulfanylidene-1,2,4-triazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

275.03983 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.04711 156.7
[M+Na]+ 298.02905 167.1
[M-H]- 274.03255 156.3
[M+NH4]+ 293.07365 170.2
[M+K]+ 314.00299 160.0
[M+H-H2O]+ 258.03709 151.2
[M+HCOO]- 320.03803 162.7
[M+CH3COO]- 334.05368 187.8
[M+Na-2H]- 296.01450 153.1
[M]+ 275.03928 156.2
[M]- 275.04038 156.2
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.