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

8
Patents

297.11133 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.118606 166.4
[M+Na]+ 320.100548 174.4
[M-H]- 296.104054 170.9
[M+NH4]+ 315.145153 180.1
[M+K]+ 336.074488 165.1
[M+H-H2O]+ 280.108590 161.9
[M+HCOO]- 342.109531 189.0
[M+CH3COO]- 356.125181 195.0
[M+Na-2H]- 318.085996 174.0
[M]+ 297.11078142 167.3
[M]- 297.11187858 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