CID 3003645

5-(5,6-dichloro-2-mercapto-benzoimidazol-1-yl)-2-hydroxymethyl-tetrahydro-furan-3-ol

Structural Information

Molecular Formula
C12H12Cl2N2O3S
SMILES
C1[C@@H]([C@H](O[C@H]1N2C3=CC(=C(C=C3NC2=S)Cl)Cl)CO)O
InChI
InChI=1S/C12H12Cl2N2O3S/c13-5-1-7-8(2-6(5)14)16(12(20)15-7)11-3-9(18)10(4-17)19-11/h1-2,9-11,17-18H,3-4H2,(H,15,20)/t9-,10+,11+/m0/s1
InChIKey
HJAMQCWQSQXKMH-HBNTYKKESA-N
Compound name
5,6-dichloro-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

333.99457 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.00185 171.1
[M+Na]+ 356.98379 184.0
[M-H]- 332.98729 174.4
[M+NH4]+ 352.02839 186.6
[M+K]+ 372.95773 177.3
[M+H-H2O]+ 316.99183 167.7
[M+HCOO]- 378.99277 174.3
[M+CH3COO]- 393.00842 182.1
[M+Na-2H]- 354.96924 168.1
[M]+ 333.99402 176.0
[M]- 333.99512 176.0
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.