CID 3007077

Chembl3142944

Structural Information

Molecular Formula
C12H13ClN2O4S
SMILES
C1=CC2=C(C=C1Cl)N(C(=S)N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C12H13ClN2O4S/c13-5-1-2-6-7(3-5)15(12(20)14-6)11-10(18)9(17)8(4-16)19-11/h1-3,8-11,16-18H,4H2,(H,14,20)/t8-,9-,10-,11-/m1/s1
InChIKey
RTZVBAJPBQINLL-GWOFURMSSA-N
Compound name
5-chloro-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.02844 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.03572 167.2
[M+Na]+ 339.01766 179.3
[M-H]- 315.02116 169.8
[M+NH4]+ 334.06226 182.3
[M+K]+ 354.99160 173.2
[M+H-H2O]+ 299.02570 163.7
[M+HCOO]- 361.02664 174.3
[M+CH3COO]- 375.04229 178.3
[M+Na-2H]- 337.00311 164.9
[M]+ 316.02789 171.1
[M]- 316.02899 171.1
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.