CID 388170

Nsc682735

Structural Information

Molecular Formula

C₁₂H₁₂ClN₃O₃

SMILES

CCCC(=O)N1C(=O)N(C(=O)N1)C2=CC=C(C=C2)Cl

InChI

InChI=1S/C12H12ClN3O3/c1-2-3-10(17)16-12(19)15(11(18)14-16)9-6-4-8(13)5-7-9/h4-7H,2-3H2,1H3,(H,14,18)

InChIKey

NKQXNINPHCKIJA-UHFFFAOYSA-N

Compound name

1-butanoyl-4-(4-chlorophenyl)-1,2,4-triazolidine-3,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 281.05673 Da
Monoisotopic Mass: 2.1
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]+	282.064006	158.7
[M+Na]+	304.045948	170.3
[M-H]-	280.049454	161.2
[M+NH4]+	299.090553	173.0
[M+K]+	320.019888	164.5
[M+H-H2O]+	264.053990	150.8
[M+HCOO]-	326.054931	174.5
[M+CH3COO]-	340.070581	194.1
[M+Na-2H]-	302.031396	160.1
[M]+	281.05618142	162.4
[M]-	281.05727858	162.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe