CID 73325

Dtxsid801030642

Structural Information

Molecular Formula

C₈H₆N₂O₂

SMILES

C1=CC2C(C=C1)C(=O)N=NC2=O

InChI

InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)8(12)10-9-7/h1-6H

InChIKey

JNQUJPBFSQETPT-UHFFFAOYSA-N

Compound name

4a,8a-dihydrophthalazine-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 162.04292 Da
Monoisotopic Mass: 1.2
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]+	163.050196	129.6
[M+Na]+	185.032138	139.2
[M-H]-	161.035644	131.6
[M+NH4]+	180.076743	148.7
[M+K]+	201.006078	136.7
[M+H-H2O]+	145.040180	122.4
[M+HCOO]-	207.041121	149.7
[M+CH3COO]-	221.056771	176.4
[M+Na-2H]-	183.017586	138.3
[M]+	162.04237142	128.3
[M]-	162.04346858	128.3

Literature stripe

literature stripe

Patent stripe

patents stripe