CID 161710

Einecs 250-642-2

Structural Information

Molecular Formula

C₁₆H₁₅N₅O₂

SMILES

CN(CCC#N)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C16H15N5O2/c1-20(12-2-11-17)15-7-3-13(4-8-15)18-19-14-5-9-16(10-6-14)21(22)23/h3-10H,2,12H2,1H3

InChIKey

GYBDRUAPPXYFAN-UHFFFAOYSA-N

Compound name

3-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]propanenitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 7
Patents: 309.1226 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]+	310.129876	179.3
[M+Na]+	332.111818	185.6
[M-H]-	308.115324	187.0
[M+NH4]+	327.156423	191.5
[M+K]+	348.085758	178.9
[M+H-H2O]+	292.119860	166.8
[M+HCOO]-	354.120801	205.0
[M+CH3COO]-	368.136451	223.5
[M+Na-2H]-	330.097266	184.9
[M]+	309.12205142	174.5
[M]-	309.12314858	174.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe