CID 46845159

Chembl1092984

Structural Information

Molecular Formula
C16H15N3O5
SMILES
COC1=C(C(=C(C=C1)C2=NC3=C(N2)C=C(C=C3)[N+](=O)[O-])OC)OC
InChI
InChI=1S/C16H15N3O5/c1-22-13-7-5-10(14(23-2)15(13)24-3)16-17-11-6-4-9(19(20)21)8-12(11)18-16/h4-8H,1-3H3,(H,17,18)
InChIKey
IRXXSDFWKUMWQA-UHFFFAOYSA-N
Compound name
6-nitro-2-(2,3,4-trimethoxyphenyl)-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

329.10117 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.10845 172.8
[M+Na]+ 352.09039 181.9
[M-H]- 328.09389 178.1
[M+NH4]+ 347.13499 185.5
[M+K]+ 368.06433 174.0
[M+H-H2O]+ 312.09843 168.4
[M+HCOO]- 374.09937 195.5
[M+CH3COO]- 388.11502 201.7
[M+Na-2H]- 350.07584 179.4
[M]+ 329.10062 177.1
[M]- 329.10172 177.1
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.