CID 80434

6264-66-0

Structural Information

Molecular Formula

C₁₂H₁₃N₃O

SMILES

C1=CC(=CC=C1N)OC2=CC(=C(C=C2)N)N

InChI

InChI=1S/C12H13N3O/c13-8-1-3-9(4-2-8)16-10-5-6-11(14)12(15)7-10/h1-7H,13-15H2

InChIKey

MPKIJEUTPZPJFP-UHFFFAOYSA-N

Compound name

4-(4-aminophenoxy)benzene-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 258
Patents: 215.10587 Da
Monoisotopic Mass: 1.5
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]+	216.11315	146.2
[M+Na]+	238.09509	154.0
[M-H]-	214.09859	152.4
[M+NH4]+	233.13969	163.4
[M+K]+	254.06903	150.0
[M+H-H2O]+	198.10313	138.7
[M+HCOO]-	260.10407	172.7
[M+CH3COO]-	274.11972	194.9
[M+Na-2H]-	236.08054	151.2
[M]+	215.10532	142.2
[M]-	215.10642	142.2

Literature stripe

literature stripe

Patent stripe

patents stripe