CID 44244065

Chembl575658

Structural Information

Molecular Formula
C15H9Cl2N3O2
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])NC(=N2)/C=C/C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C15H9Cl2N3O2/c16-10-3-1-9(12(17)7-10)2-6-15-18-13-5-4-11(20(21)22)8-14(13)19-15/h1-8H,(H,18,19)/b6-2+
InChIKey
VQONEBSQBNCLEZ-QHHAFSJGSA-N
Compound name
2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-6-nitro-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

333.00717 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.01445 174.1
[M+Na]+ 355.99639 184.3
[M-H]- 331.99989 177.4
[M+NH4]+ 351.04099 187.8
[M+K]+ 371.97033 172.1
[M+H-H2O]+ 316.00443 171.1
[M+HCOO]- 378.00537 186.9
[M+CH3COO]- 392.02102 197.7
[M+Na-2H]- 353.98184 179.3
[M]+ 333.00662 176.3
[M]- 333.00772 176.3
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.