CID 9883758

Chembl577399

Structural Information

Molecular Formula
C17H15N3O4
SMILES
COC1=C(C=C(C=C1)/C=C/C2=NC3=C(N2)C=C(C=C3)[N+](=O)[O-])OC
InChI
InChI=1S/C17H15N3O4/c1-23-15-7-3-11(9-16(15)24-2)4-8-17-18-13-6-5-12(20(21)22)10-14(13)19-17/h3-10H,1-2H3,(H,18,19)/b8-4+
InChIKey
VEIKFDKHUBMRBI-XBXARRHUSA-N
Compound name
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-6-nitro-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

325.10626 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.11354 174.0
[M+Na]+ 348.09548 182.5
[M-H]- 324.09898 178.8
[M+NH4]+ 343.14008 186.7
[M+K]+ 364.06942 173.1
[M+H-H2O]+ 308.10352 169.5
[M+HCOO]- 370.10446 196.5
[M+CH3COO]- 384.12011 199.7
[M+Na-2H]- 346.08093 180.5
[M]+ 325.10571 176.1
[M]- 325.10681 176.1
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

patents stripe