CID 3087746

Brn 4189105

Structural Information

Molecular Formula

C₁₀H₁₀ClN₃O

SMILES

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

InChI

InChI=1S/C10H10ClN3O/c1-13-9(12-14(2)10(13)15)7-3-5-8(11)6-4-7/h3-6H,1-2H3

InChIKey

LYZHFSRFSDDCNY-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 223.05124 Da
Monoisotopic Mass: 1.8
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]+	224.058516	145.2
[M+Na]+	246.040458	158.2
[M-H]-	222.043964	149.0
[M+NH4]+	241.085063	162.8
[M+K]+	262.014398	153.1
[M+H-H2O]+	206.048500	137.3
[M+HCOO]-	268.049441	163.2
[M+CH3COO]-	282.065091	187.7
[M+Na-2H]-	244.025906	149.1
[M]+	223.05069142	149.2
[M]-	223.05178858	149.2

Literature stripe

literature stripe

Patent stripe

patents stripe