CID 44244238

Chembl574470

Structural Information

Molecular Formula
C16H11N3O4
SMILES
C1OC2=C(O1)C=C(C=C2)/C=C/C3=NC4=C(N3)C=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C16H11N3O4/c20-19(21)11-3-4-12-13(8-11)18-16(17-12)6-2-10-1-5-14-15(7-10)23-9-22-14/h1-8H,9H2,(H,17,18)/b6-2+
InChIKey
PZCNKFZPQSCWOG-QHHAFSJGSA-N
Compound name
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-nitro-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

309.07495 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.08223 166.5
[M+Na]+ 332.06417 174.9
[M-H]- 308.06767 173.5
[M+NH4]+ 327.10877 179.6
[M+K]+ 348.03811 167.5
[M+H-H2O]+ 292.07221 163.5
[M+HCOO]- 354.07315 186.6
[M+CH3COO]- 368.08880 194.7
[M+Na-2H]- 330.04962 174.3
[M]+ 309.07440 167.5
[M]- 309.07550 167.5
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.