CID 163824

Mdl 19660

Structural Information

Molecular Formula

C₁₀H₁₀ClN₃S

SMILES

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

InChI

InChI=1S/C10H10ClN3S/c1-13-9(12-14(2)10(13)15)7-3-5-8(11)6-4-7/h3-6H,1-2H3

InChIKey

BQGRNCIJMQGMBY-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 33
Patents: 239.0284 Da
Monoisotopic Mass: 2.4
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]+	240.03568	151.6
[M+Na]+	262.01762	167.4
[M+NH4]+	257.06222	160.3
[M+K]+	277.99156	159.2
[M-H]-	238.02112	154.5
[M+Na-2H]-	260.00307	158.8
[M]+	239.02785	155.5
[M]-	239.02895	155.5

Literature stripe

literature stripe

Patent stripe

patents stripe