CID 3034599

Nsc 178835

Structural Information

Molecular Formula
C9H14N4O4S
SMILES
C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=S)N
InChI
InChI=1S/C9H14N4O4S/c10-7-4(8(11)18)12-2-13(7)9-6(16)5(15)3(1-14)17-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,18)/t3-,5-,6-,9-/m1/s1
InChIKey
VZTADWPDAKDQRU-UUOKFMHZSA-N
Compound name
5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.07358 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.08086 159.9
[M+Na]+ 297.06280 167.4
[M-H]- 273.06630 161.2
[M+NH4]+ 292.10740 173.5
[M+K]+ 313.03674 164.3
[M+H-H2O]+ 257.07084 154.0
[M+HCOO]- 319.07178 172.2
[M+CH3COO]- 333.08743 194.3
[M+Na-2H]- 295.04825 155.4
[M]+ 274.07303 157.5
[M]- 274.07413 157.5
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