CID 44435505

Chembl236795

Structural Information

Molecular Formula
C20H15N3O3
SMILES
CC1=C(C=CC=C1[N+](=O)[O-])C2=CC=C(O2)/C=C/C3=NC4=CC=CC=C4N3
InChI
InChI=1S/C20H15N3O3/c1-13-15(5-4-8-18(13)23(24)25)19-11-9-14(26-19)10-12-20-21-16-6-2-3-7-17(16)22-20/h2-12H,1H3,(H,21,22)/b12-10+
InChIKey
ZPKFBUKMWBJKMQ-ZRDIBKRKSA-N
Compound name
2-[(E)-2-[5-(2-methyl-3-nitrophenyl)furan-2-yl]ethenyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

345.11133 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.11861 180.7
[M+Na]+ 368.10055 189.1
[M-H]- 344.10405 189.7
[M+NH4]+ 363.14515 192.7
[M+K]+ 384.07449 179.3
[M+H-H2O]+ 328.10859 176.3
[M+HCOO]- 390.10953 203.2
[M+CH3COO]- 404.12518 203.1
[M+Na-2H]- 366.08600 185.4
[M]+ 345.11078 181.5
[M]- 345.11188 181.5
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.