CID 3007128

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

Structural Information

Molecular Formula
C9H12ClN3O4S
SMILES
C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)Cl)C(=S)N
InChI
InChI=1S/C9H12ClN3O4S/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
SYEQSJKAVJZPDV-UUOKFMHZSA-N
Compound name
5-chloro-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

293.0237 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.03098 163.2
[M+Na]+ 316.01292 172.2
[M-H]- 292.01642 165.0
[M+NH4]+ 311.05752 177.6
[M+K]+ 331.98686 168.0
[M+H-H2O]+ 276.02096 158.6
[M+HCOO]- 338.02190 170.6
[M+CH3COO]- 352.03755 192.9
[M+Na-2H]- 313.99837 158.3
[M]+ 293.02315 164.2
[M]- 293.02425 164.2
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.