CID 53978664

661463-79-2

Structural Information

Molecular Formula

C₉H₅Cl₂N₃O₂

SMILES

C1=CC(=C(C(=C1)Cl)Cl)C2=NNC(=O)NC2=O

InChI

InChI=1S/C9H5Cl2N3O2/c10-5-3-1-2-4(6(5)11)7-8(15)12-9(16)14-13-7/h1-3H,(H2,12,14,15,16)

InChIKey

JWSXBRQDWPGEPC-UHFFFAOYSA-N

Compound name

6-(2,3-dichlorophenyl)-2H-1,2,4-triazine-3,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 256.9759 Da
Monoisotopic Mass: 2.0
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]+	257.98318	147.1
[M+Na]+	279.96512	159.9
[M-H]-	255.96862	147.5
[M+NH4]+	275.00972	160.2
[M+K]+	295.93906	152.1
[M+H-H2O]+	239.97316	139.9
[M+HCOO]-	301.97410	156.9
[M+CH3COO]-	315.98975	158.8
[M+Na-2H]-	277.95057	152.7
[M]+	256.97535	148.1
[M]-	256.97645	148.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe