CID 44435509

Chembl241331

Structural Information

Molecular Formula
C20H14ClN3O3
SMILES
C/C(=C\C1=CC=C(O1)C2=C(C=C(C=C2)Cl)[N+](=O)[O-])/C3=NC4=CC=CC=C4N3
InChI
InChI=1S/C20H14ClN3O3/c1-12(20-22-16-4-2-3-5-17(16)23-20)10-14-7-9-19(27-14)15-8-6-13(21)11-18(15)24(25)26/h2-11H,1H3,(H,22,23)/b12-10+
InChIKey
WWCSBWVYEIOBFX-ZRDIBKRKSA-N
Compound name
2-[(E)-1-[5-(4-chloro-2-nitrophenyl)furan-2-yl]prop-1-en-2-yl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

379.07236 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.07964 190.1
[M+Na]+ 402.06158 198.4
[M-H]- 378.06508 198.6
[M+NH4]+ 397.10618 201.3
[M+K]+ 418.03552 188.0
[M+H-H2O]+ 362.06962 186.0
[M+HCOO]- 424.07056 206.7
[M+CH3COO]- 438.08621 207.4
[M+Na-2H]- 400.04703 192.7
[M]+ 379.07181 192.5
[M]- 379.07291 192.5
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.