CID 44435508

Chembl394134

Structural Information

Molecular Formula
C20H13ClN4O4
SMILES
C1=CC=C2C(=C1)NC(=N2)/C(=C/C3=CC=C(O3)C4=C(C=C(C=C4)Cl)[N+](=O)[O-])/C(=O)N
InChI
InChI=1S/C20H13ClN4O4/c21-11-5-7-13(17(9-11)25(27)28)18-8-6-12(29-18)10-14(19(22)26)20-23-15-3-1-2-4-16(15)24-20/h1-10H,(H2,22,26)(H,23,24)/b14-10+
InChIKey
NJQYURUGBBQUIQ-GXDHUFHOSA-N
Compound name
(Z)-2-(1H-benzimidazol-2-yl)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

408.06253 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.06981 194.3
[M+Na]+ 431.05175 201.0
[M-H]- 407.05525 202.5
[M+NH4]+ 426.09635 203.3
[M+K]+ 447.02569 191.2
[M+H-H2O]+ 391.05979 190.1
[M+HCOO]- 453.06073 210.6
[M+CH3COO]- 467.07638 213.8
[M+Na-2H]- 429.03720 196.4
[M]+ 408.06198 195.2
[M]- 408.06308 195.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.