CID 215105

Ur 81

Structural Information

Molecular Formula

C₉H₈BrN₃O₂

SMILES

CN1C(=O)NC(=O)N1C2=CC=C(C=C2)Br

InChI

InChI=1S/C9H8BrN3O2/c1-12-8(14)11-9(15)13(12)7-4-2-6(10)3-5-7/h2-5H,1H3,(H,11,14,15)

InChIKey

ZGGAEDYOJUGUTH-UHFFFAOYSA-N

Compound name

1-(4-bromophenyl)-2-methyl-1,2,4-triazolidine-3,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 268.97998 Da
Monoisotopic Mass: 1.6
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]+	269.98726	144.9
[M+Na]+	291.96920	160.0
[M-H]-	267.97270	150.6
[M+NH4]+	287.01380	162.9
[M+K]+	307.94314	147.7
[M+H-H2O]+	251.97724	143.8
[M+HCOO]-	313.97818	164.8
[M+CH3COO]-	327.99383	189.8
[M+Na-2H]-	289.95465	150.8
[M]+	268.97943	164.4
[M]-	268.98053	164.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe