CID 3007129

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

Structural Information

Molecular Formula
C9H12BrN3O4S
SMILES
C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)Br)C(=S)N
InChI
InChI=1S/C9H12BrN3O4S/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,1H2,(H2,11,18)/t3-,5-,6-,9-/m1/s1
InChIKey
KOHNKHFIWXVVNS-UUOKFMHZSA-N
Compound name
5-bromo-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

1
References

0
Patents

336.97318 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.98046 160.9
[M+Na]+ 359.96240 172.4
[M-H]- 335.96590 165.3
[M+NH4]+ 355.00700 176.6
[M+K]+ 375.93634 160.8
[M+H-H2O]+ 319.97044 160.9
[M+HCOO]- 381.97138 171.2
[M+CH3COO]- 395.98703 198.5
[M+Na-2H]- 357.94785 158.6
[M]+ 336.97263 178.5
[M]- 336.97373 178.5
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

No patent data available for this compound.