CID 3088275

Brn 4191988

Structural Information

Molecular Formula

C₁₀H₉Cl₂N₃O

SMILES

CN1C(=NN(C1=O)C)C2=CC(=C(C=C2)Cl)Cl

InChI

InChI=1S/C10H9Cl2N3O/c1-14-9(13-15(2)10(14)16)6-3-4-7(11)8(12)5-6/h3-5H,1-2H3

InChIKey

DDHKIJYSDNGYFV-UHFFFAOYSA-N

Compound name

5-(3,4-dichlorophenyl)-2,4-dimethyl-1,2,4-triazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 257.01227 Da
Monoisotopic Mass: 2.5
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]+	258.01955	151.4
[M+Na]+	280.00149	165.3
[M-H]-	256.00499	154.6
[M+NH4]+	275.04609	168.1
[M+K]+	295.97543	159.1
[M+H-H2O]+	240.00953	143.8
[M+HCOO]-	302.01047	164.0
[M+CH3COO]-	316.02612	164.5
[M+Na-2H]-	277.98694	153.6
[M]+	257.01172	156.5
[M]-	257.01282	156.5

Literature stripe

literature stripe

Patent stripe

patents stripe