CID 22347

6017-21-6

Structural Information

Molecular Formula

C₉H₆N₄

SMILES

C1=CC=C(C=C1)N=NC(C#N)C#N

InChI

InChI=1S/C9H6N4/c10-6-9(7-11)13-12-8-4-2-1-3-5-8/h1-5,9H

InChIKey

KLMBASWITNCMTF-UHFFFAOYSA-N

Compound name

2-phenyldiazenylpropanedinitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 339
Patents: 170.05925 Da
Monoisotopic Mass: 2.7
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]+	171.066526	152.6
[M+Na]+	193.048468	161.3
[M-H]-	169.051974	157.1
[M+NH4]+	188.093073	165.8
[M+K]+	209.022408	158.9
[M+H-H2O]+	153.056510	136.4
[M+HCOO]-	215.057451	168.1
[M+CH3COO]-	229.073101	218.7
[M+Na-2H]-	191.033916	156.2
[M]+	170.05870142	144.5
[M]-	170.05979858	144.5

Literature stripe

literature stripe

Patent stripe

patents stripe