CID 44244236

Chembl573876

Structural Information

Molecular Formula
C16H11BrN2O2
SMILES
C1OC2=C(O1)C=C(C=C2)/C=C/C3=NC4=C(N3)C=C(C=C4)Br
InChI
InChI=1S/C16H11BrN2O2/c17-11-3-4-12-13(8-11)19-16(18-12)6-2-10-1-5-14-15(7-10)21-9-20-14/h1-8H,9H2,(H,18,19)/b6-2+
InChIKey
IRFKXKZQQRONDX-QHHAFSJGSA-N
Compound name
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-bromo-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

342.0004 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.00768 173.0
[M+Na]+ 364.98962 186.6
[M-H]- 340.99312 182.3
[M+NH4]+ 360.03422 190.2
[M+K]+ 380.96356 176.0
[M+H-H2O]+ 324.99766 173.1
[M+HCOO]- 386.99860 190.3
[M+CH3COO]- 401.01425 186.8
[M+Na-2H]- 362.97507 178.5
[M]+ 341.99985 194.0
[M]- 342.00095 194.0
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.