CID 3066604

Brn 6728325

Structural Information

Molecular Formula

C₁₀H₉Cl₂N₃S

SMILES

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

InChI

InChI=1S/C10H9Cl2N3S/c1-14-9(13-15(2)10(14)16)6-3-4-7(11)8(12)5-6/h3-5H,1-2H3

InChIKey

PSMBIKHUFCCDOC-UHFFFAOYSA-N

Compound name

5-(3,4-dichlorophenyl)-2,4-dimethyl-1,2,4-triazole-3-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 272.9894 Da
Monoisotopic Mass: 3.1
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]+	273.99668	159.4
[M+Na]+	295.97862	175.9
[M+NH4]+	291.02322	168.1
[M+K]+	311.95256	167.1
[M-H]-	271.98212	162.2
[M+Na-2H]-	293.96407	166.1
[M]+	272.98885	163.7
[M]-	272.98995	163.7

Literature stripe

literature stripe

Patent stripe

patents stripe