CID 458821

16523-31-2

Structural Information

Molecular Formula

C₆H₈N₂O₂

SMILES

C1=C(C(=CC(=C1N)O)O)N

InChI

InChI=1S/C6H8N2O2/c7-3-1-4(8)6(10)2-5(3)9/h1-2,9-10H,7-8H2

InChIKey

DPYROBMRMXHROQ-UHFFFAOYSA-N

Compound name

4,6-diaminobenzene-1,3-diol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 3584
Patents: 140.05858 Da
Monoisotopic Mass: -0.2
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]+	141.06586	125.8
[M+Na]+	163.04780	134.7
[M-H]-	139.05130	127.1
[M+NH4]+	158.09240	145.6
[M+K]+	179.02174	132.0
[M+H-H2O]+	123.05584	120.8
[M+HCOO]-	185.05678	149.5
[M+CH3COO]-	199.07243	173.6
[M+Na-2H]-	161.03325	130.8
[M]+	140.05803	121.4
[M]-	140.05913	121.4

Literature stripe

literature stripe

Patent stripe

patents stripe