CID 44244064

Chembl574108

Structural Information

Molecular Formula
C16H13N3O2
SMILES
CC1=CC=C(C=C1)/C=C/C2=NC3=C(N2)C=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H13N3O2/c1-11-2-4-12(5-3-11)6-9-16-17-14-8-7-13(19(20)21)10-15(14)18-16/h2-10H,1H3,(H,17,18)/b9-6+
InChIKey
RFPWGACXZFCMPI-RMKNXTFCSA-N
Compound name
2-[(E)-2-(4-methylphenyl)ethenyl]-6-nitro-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

279.10077 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.10805 162.9
[M+Na]+ 302.08999 171.6
[M-H]- 278.09349 167.5
[M+NH4]+ 297.13459 177.5
[M+K]+ 318.06393 161.1
[M+H-H2O]+ 262.09803 158.8
[M+HCOO]- 324.09897 185.6
[M+CH3COO]- 338.11462 191.4
[M+Na-2H]- 300.07544 170.2
[M]+ 279.10022 161.7
[M]- 279.10132 161.7
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.