CID 4147009

59594-38-6

Structural Information

Molecular Formula

C₁₃H₁₁N₃O

SMILES

C1=CC=C(C=C1)C2=NN(C(=O)C=C2)CCC#N

InChI

InChI=1S/C13H11N3O/c14-9-4-10-16-13(17)8-7-12(15-16)11-5-2-1-3-6-11/h1-3,5-8H,4,10H2

InChIKey

ZMIMAOBHHUTJPR-UHFFFAOYSA-N

Compound name

3-(6-oxo-3-phenylpyridazin-1-yl)propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 225.09021 Da
Monoisotopic Mass: 1.1
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]+	226.09749	149.5
[M+Na]+	248.07943	160.2
[M-H]-	224.08293	152.0
[M+NH4]+	243.12403	162.9
[M+K]+	264.05337	154.8
[M+H-H2O]+	208.08747	133.9
[M+HCOO]-	270.08841	167.9
[M+CH3COO]-	284.10406	200.5
[M+Na-2H]-	246.06488	155.8
[M]+	225.08966	145.0
[M]-	225.09076	145.0

Literature stripe

literature stripe

Patent stripe

patents stripe