CID 1550266

Nsc659166

Structural Information

Molecular Formula

C₁₂H₇N₃O₂

SMILES

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

InChI

InChI=1S/C12H7N3O2/c13-8-10(9-14)4-3-6-11-5-1-2-7-12(11)15(16)17/h1-7H/b6-3+

InChIKey

KWNBVBVINZVSFN-ZZXKWVIFSA-N

Compound name

2-[(E)-3-(2-nitrophenyl)prop-2-enylidene]propanedinitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 225.05383 Da
Monoisotopic Mass: 2.3
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]+	226.06111	176.1
[M+Na]+	248.04305	184.7
[M+NH4]+	243.08765	176.1
[M+K]+	264.01699	175.4
[M-H]-	224.04655	166.7
[M+Na-2H]-	246.02850	174.7
[M]+	225.05328	173.3
[M]-	225.05438	173.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.