CID 215069

Ur 90

Structural Information

Molecular Formula

C₉H₈ClN₃O₂

SMILES

CN1C(=O)NC(=O)N1C2=CC=CC=C2Cl

InChI

InChI=1S/C9H8ClN3O2/c1-12-8(14)11-9(15)13(12)7-5-3-2-4-6(7)10/h2-5H,1H3,(H,11,14,15)

InChIKey

DXTPWBBSIQJYPX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 225.0305 Da
Monoisotopic Mass: 1.5
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]+	226.03778	143.7
[M+Na]+	248.01972	156.7
[M-H]-	224.02322	146.4
[M+NH4]+	243.06432	160.3
[M+K]+	263.99366	151.0
[M+H-H2O]+	208.02776	136.2
[M+HCOO]-	270.02870	160.9
[M+CH3COO]-	284.04435	183.6
[M+Na-2H]-	246.00517	147.6
[M]+	225.02995	146.2
[M]-	225.03105	146.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe