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 166.4
[M+Na]+ 320.10055 174.4
[M-H]- 296.10405 170.9
[M+NH4]+ 315.14515 180.1
[M+K]+ 336.07449 165.1
[M+H-H2O]+ 280.10859 161.9
[M+HCOO]- 342.10953 189.0
[M+CH3COO]- 356.12518 195.0
[M+Na-2H]- 318.08600 174.0
[M]+ 297.11078 167.3
[M]- 297.11188 167.3
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