CID 59456

Brn 0684523

Structural Information

Molecular Formula
C16H15N3O3
SMILES
CCOC1=CC=C(C=C1)CC2=NC3=C(N2)C=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H15N3O3/c1-2-22-13-6-3-11(4-7-13)9-16-17-14-8-5-12(19(20)21)10-15(14)18-16/h3-8,10H,2,9H2,1H3,(H,17,18)
InChIKey
GNWRVNCYUCOOGW-UHFFFAOYSA-N
Compound name
2-[(4-ethoxyphenyl)methyl]-6-nitro-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

297.11133 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.11861 165.7
[M+Na]+ 320.10055 181.0
[M+NH4]+ 315.14515 173.1
[M+K]+ 336.07449 177.9
[M-H]- 296.10405 170.1
[M+Na-2H]- 318.08600 173.4
[M]+ 297.11078 169.0
[M]- 297.11188 169.0
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

patents stripe