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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	278.092376	161.8
[M+Na]+	300.074318	169.1
[M-H]-	276.077824	166.7
[M+NH4]+	295.118923	174.7
[M+K]+	316.048258	159.3
[M+H-H2O]+	260.082360	156.3
[M+HCOO]-	322.083301	183.6
[M+CH3COO]-	336.098951	193.5
[M+Na-2H]-	298.059766	171.9
[M]+	277.08455142	159.8
[M]-	277.08564858	159.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe