CID 108429

Einecs 262-121-7

Structural Information

Molecular Formula
C16H11N3O2
SMILES
C1=CC=C2C(=C1)C(=CN=N2)C=CC3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H11N3O2/c20-19(21)14-5-3-4-12(10-14)8-9-13-11-17-18-16-7-2-1-6-15(13)16/h1-11H
InChIKey
ACOHLVVMLNSRSQ-UHFFFAOYSA-N
Compound name
4-[2-(3-nitrophenyl)ethenyl]cinnoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

277.0851 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.09238 161.8
[M+Na]+ 300.07432 169.1
[M-H]- 276.07782 166.7
[M+NH4]+ 295.11892 174.7
[M+K]+ 316.04826 159.3
[M+H-H2O]+ 260.08236 156.3
[M+HCOO]- 322.08330 183.6
[M+CH3COO]- 336.09895 193.5
[M+Na-2H]- 298.05977 171.9
[M]+ 277.08455 159.8
[M]- 277.08565 159.8
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