CID 12896

Disperse orange 3

Structural Information

Molecular Formula

C₁₂H₁₀N₄O₂

SMILES

C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C12H10N4O2/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)16(17)18/h1-8H,13H2

InChIKey

UNBOSJFEZZJZLR-UHFFFAOYSA-N

Compound name

4-[(4-nitrophenyl)diazenyl]aniline

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 23
References: 5421
Patents: 242.08037 Da
Monoisotopic Mass: 3.2
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]+	243.08765	148.8
[M+Na]+	265.06959	155.0
[M-H]-	241.07309	157.9
[M+NH4]+	260.11419	165.2
[M+K]+	281.04353	148.6
[M+H-H2O]+	225.07763	144.5
[M+HCOO]-	287.07857	180.3
[M+CH3COO]-	301.09422	197.3
[M+Na-2H]-	263.05504	158.5
[M]+	242.07982	146.5
[M]-	242.08092	146.5

Literature stripe

literature stripe

Patent stripe

patents stripe