CID 7814

P-phenylenediamine

Structural Information

Molecular Formula

C₆H₈N₂

SMILES

C1=CC(=CC=C1N)N

InChI

InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2

InChIKey

CBCKQZAAMUWICA-UHFFFAOYSA-N

Compound name

benzene-1,4-diamine

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 1384
References: 47900
Patents: 108.06875 Da
Monoisotopic Mass: -0.3
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]+	109.076026	118.5
[M+Na]+	131.057968	126.5
[M-H]-	107.061474	121.8
[M+NH4]+	126.102573	140.5
[M+K]+	147.031908	124.5
[M+H-H2O]+	91.066010	113.1
[M+HCOO]-	153.066951	144.8
[M+CH3COO]-	167.082601	171.7
[M+Na-2H]-	129.043416	126.1
[M]+	108.06820142	114.2
[M]-	108.06929858	114.2

Literature stripe

literature stripe

Patent stripe

patents stripe