CID 17797

2826-32-6

Structural Information

Molecular Formula

C₁₀H₅N₃O₂

SMILES

C1=CC(=CC(=C1)[N+](=O)[O-])C=C(C#N)C#N

InChI

InChI=1S/C10H5N3O2/c11-6-9(7-12)4-8-2-1-3-10(5-8)13(14)15/h1-5H

InChIKey

UQMJZLGIKHAOQZ-UHFFFAOYSA-N

Compound name

2-[(3-nitrophenyl)methylidene]propanedinitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 80
Patents: 199.03818 Da
Monoisotopic Mass: 1.6
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]+	200.04546	170.1
[M+Na]+	222.02740	178.9
[M+NH4]+	217.07200	170.4
[M+K]+	238.00134	170.0
[M-H]-	198.03090	160.8
[M+Na-2H]-	220.01285	169.1
[M]+	199.03763	167.3
[M]-	199.03873	167.3

Literature stripe

literature stripe

Patent stripe

patents stripe