CID 3001633

Chembl172112

Structural Information

Molecular Formula
C11H12Cl2N2O3S
SMILES
C1=C(C=C(C2=C1N(C(=S)N2)COC(CO)CO)Cl)Cl
InChI
InChI=1S/C11H12Cl2N2O3S/c12-6-1-8(13)10-9(2-6)15(11(19)14-10)5-18-7(3-16)4-17/h1-2,7,16-17H,3-5H2,(H,14,19)
InChIKey
KDCFRPZDLDXCBU-UHFFFAOYSA-N
Compound name
5,7-dichloro-3-(1,3-dihydroxypropan-2-yloxymethyl)-1H-benzimidazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

321.99457 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.00185 162.4
[M+Na]+ 344.98379 174.1
[M-H]- 320.98729 161.3
[M+NH4]+ 340.02839 177.7
[M+K]+ 360.95773 166.7
[M+H-H2O]+ 304.99183 158.6
[M+HCOO]- 366.99277 166.4
[M+CH3COO]- 381.00842 195.4
[M+Na-2H]- 342.96924 162.3
[M]+ 321.99402 169.1
[M]- 321.99512 169.1
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.