CID 2814490

Oprea1_262482

Structural Information

Molecular Formula
C16H10Cl2N2O3S
SMILES
C1OC2=C(O1)C=C(C=C2)C(=O)CSC3=NC4=CC(=C(C=C4N3)Cl)Cl
InChI
InChI=1S/C16H10Cl2N2O3S/c17-9-4-11-12(5-10(9)18)20-16(19-11)24-6-13(21)8-1-2-14-15(3-8)23-7-22-14/h1-5H,6-7H2,(H,19,20)
InChIKey
RYKICDRIZXRCAS-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yl)-2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

0
Patents

379.9789 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.98618 182.9
[M+Na]+ 402.96812 195.8
[M-H]- 378.97162 189.9
[M+NH4]+ 398.01272 197.0
[M+K]+ 418.94206 191.1
[M+H-H2O]+ 362.97616 178.3
[M+HCOO]- 424.97710 187.3
[M+CH3COO]- 438.99275 194.2
[M+Na-2H]- 400.95357 182.7
[M]+ 379.97835 192.5
[M]- 379.97945 192.5
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.