CID 44435506

Chembl236796

Structural Information

Molecular Formula
C19H12ClN3O3
SMILES
C1=CC=C2C(=C1)NC(=N2)/C=C/C3=CC=C(O3)C4=C(C=C(C=C4)Cl)[N+](=O)[O-]
InChI
InChI=1S/C19H12ClN3O3/c20-12-5-8-14(17(11-12)23(24)25)18-9-6-13(26-18)7-10-19-21-15-3-1-2-4-16(15)22-19/h1-11H,(H,21,22)/b10-7+
InChIKey
MVOIOAJOEBTHOC-JXMROGBWSA-N
Compound name
2-[(E)-2-[5-(4-chloro-2-nitrophenyl)furan-2-yl]ethenyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

365.05673 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.06401 185.9
[M+Na]+ 388.04595 194.9
[M-H]- 364.04945 194.3
[M+NH4]+ 383.09055 197.7
[M+K]+ 404.01989 184.2
[M+H-H2O]+ 348.05399 181.7
[M+HCOO]- 410.05493 203.7
[M+CH3COO]- 424.07058 203.8
[M+Na-2H]- 386.03140 190.0
[M]+ 365.05618 188.4
[M]- 365.05728 188.4
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.