CID 12062363

Chembl235550

Structural Information

Molecular Formula
C19H13N3O3
SMILES
C1=CC=C2C(=C1)NC(=N2)/C=C/C3=CC=C(O3)C4=CC(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C19H13N3O3/c23-22(24)14-5-3-4-13(12-14)18-10-8-15(25-18)9-11-19-20-16-6-1-2-7-17(16)21-19/h1-12H,(H,20,21)/b11-9+
InChIKey
DKAVYNTVMXEJSN-PKNBQFBNSA-N
Compound name
2-[(E)-2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

331.0957 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.10298 175.3
[M+Na]+ 354.08492 183.2
[M-H]- 330.08842 184.0
[M+NH4]+ 349.12952 187.6
[M+K]+ 370.05886 173.7
[M+H-H2O]+ 314.09296 170.8
[M+HCOO]- 376.09390 198.1
[M+CH3COO]- 390.10955 199.0
[M+Na-2H]- 352.07037 181.1
[M]+ 331.09515 175.3
[M]- 331.09625 175.3
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.