CID 3007127

1-(3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-mercapto-1h-imidazole-4-carbothioic acid, amide

Structural Information

Molecular Formula
C9H13N3O4S2
SMILES
C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)S)C(=S)N
InChI
InChI=1S/C9H13N3O4S2/c10-7(17)4-9(18)12(2-11-4)8-6(15)5(14)3(1-13)16-8/h2-3,5-6,8,13-15,18H,1H2,(H2,10,17)/t3-,5-,6-,8-/m1/s1
InChIKey
ZPFSHFGLXZMMON-ZIYNGMLESA-N
Compound name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylimidazole-4-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

291.03476 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.04204 161.3
[M+Na]+ 314.02398 169.9
[M-H]- 290.02748 162.7
[M+NH4]+ 309.06858 175.3
[M+K]+ 329.99792 165.9
[M+H-H2O]+ 274.03202 156.9
[M+HCOO]- 336.03296 168.1
[M+CH3COO]- 350.04861 193.8
[M+Na-2H]- 312.00943 155.8
[M]+ 291.03421 161.8
[M]- 291.03531 161.8
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.