CID 138040672

1828-86-0

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₃

SMILES

COC1=CC=C(C=C1)CN2C(=O)C=CC(=O)N2

InChI

InChI=1S/C12H12N2O3/c1-17-10-4-2-9(3-5-10)8-14-12(16)7-6-11(15)13-14/h2-7H,8H2,1H3,(H,13,15)

InChIKey

KACKFVWZCXHHQM-UHFFFAOYSA-N

Compound name

2-[(4-methoxyphenyl)methyl]-1H-pyridazine-3,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 232.0848 Da
Monoisotopic Mass: 0.7
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]+	233.092076	148.4
[M+Na]+	255.074018	158.6
[M-H]-	231.077524	151.9
[M+NH4]+	250.118623	163.1
[M+K]+	271.047958	154.3
[M+H-H2O]+	215.082060	140.0
[M+HCOO]-	277.083001	170.2
[M+CH3COO]-	291.098651	187.0
[M+Na-2H]-	253.059466	154.9
[M]+	232.08425142	149.9
[M]-	232.08534858	149.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe