CID 11971490

Brn 5583392

Structural Information

Molecular Formula
C14H12N4O2
SMILES
C1=CC=C(C=C1)NCN2C=NC3=C2C=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C14H12N4O2/c19-18(20)12-6-7-13-14(8-12)17(10-16-13)9-15-11-4-2-1-3-5-11/h1-8,10,15H,9H2
InChIKey
NMNLEAUDMGPBTD-UHFFFAOYSA-N
Compound name
N-[(6-nitrobenzimidazol-1-yl)methyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.09604 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.103316 155.5
[M+Na]+ 291.085258 163.2
[M-H]- 267.088764 161.2
[M+NH4]+ 286.129863 170.5
[M+K]+ 307.059198 154.6
[M+H-H2O]+ 251.093300 150.7
[M+HCOO]- 313.094241 181.2
[M+CH3COO]- 327.109891 193.3
[M+Na-2H]- 289.070706 165.9
[M]+ 268.09549142 155.2
[M]- 268.09658858 155.2
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

No patent data available for this compound.