CID 3088274

Brn 4189234

Structural Information

Molecular Formula

C₉H₇Cl₂N₃O

SMILES

CN1C(=NNC1=O)C2=CC(=C(C=C2)Cl)Cl

InChI

InChI=1S/C9H7Cl2N3O/c1-14-8(12-13-9(14)15)5-2-3-6(10)7(11)4-5/h2-4H,1H3,(H,13,15)

InChIKey

RAAQUASDKGHGNR-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 242.99661 Da
Monoisotopic Mass: 2.3
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]+	244.003886	147.3
[M+Na]+	265.985828	160.3
[M-H]-	241.989334	149.0
[M+NH4]+	261.030433	163.6
[M+K]+	281.959768	153.5
[M+H-H2O]+	225.993870	140.0
[M+HCOO]-	287.994811	158.8
[M+CH3COO]-	302.010461	159.9
[M+Na-2H]-	263.971276	150.4
[M]+	242.99606142	149.9
[M]-	242.99715858	149.9

Literature stripe

literature stripe

Patent stripe

patents stripe