CID 390564

Nsc688073

Structural Information

Molecular Formula

C₁₁H₁₁N₃O₄

SMILES

CC(=O)N1C(=O)N(C(=O)N1)C2=CC=C(C=C2)OC

InChI

InChI=1S/C11H11N3O4/c1-7(15)14-11(17)13(10(16)12-14)8-3-5-9(18-2)6-4-8/h3-6H,1-2H3,(H,12,16)

InChIKey

CDWQLPKZMZGOMK-UHFFFAOYSA-N

Compound name

1-acetyl-4-(4-methoxyphenyl)-1,2,4-triazolidine-3,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 249.07495 Da
Monoisotopic Mass: 0.6
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]+	250.082226	150.9
[M+Na]+	272.064168	162.2
[M-H]-	248.067674	153.9
[M+NH4]+	267.108773	165.5
[M+K]+	288.038108	158.8
[M+H-H2O]+	232.072210	142.8
[M+HCOO]-	294.073151	171.9
[M+CH3COO]-	308.088801	189.6
[M+Na-2H]-	270.049616	153.5
[M]+	249.07440142	153.8
[M]-	249.07549858	153.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe