CID 5286535

131263-08-6

Structural Information

Molecular Formula
C16H10N4O2
SMILES
C1=CC=C(C(=C1)/C=C(\C#N)/C2=NC3=CC=CC=C3N2)[N+](=O)[O-]
InChI
InChI=1S/C16H10N4O2/c17-10-12(9-11-5-1-4-8-15(11)20(21)22)16-18-13-6-2-3-7-14(13)19-16/h1-9H,(H,18,19)/b12-9+
InChIKey
YGLWLRRYYPGJDG-FMIVXFBMSA-N
Compound name
(E)-2-(1H-benzimidazol-2-yl)-3-(2-nitrophenyl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.08038 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.08766 174.7
[M+Na]+ 313.06960 183.8
[M-H]- 289.07310 176.5
[M+NH4]+ 308.11420 186.1
[M+K]+ 329.04354 172.0
[M+H-H2O]+ 273.07764 162.7
[M+HCOO]- 335.07858 191.9
[M+CH3COO]- 349.09423 203.2
[M+Na-2H]- 311.05505 179.6
[M]+ 290.07983 166.7
[M]- 290.08093 166.7
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.