CID 3044468

57295-56-4

Structural Information

Molecular Formula

C₁₀H₁₀ClN₃S

SMILES

CN1C(=NC(=N1)C2=CC=C(C=C2)Cl)SC

InChI

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

InChIKey

MCLIGBRGMPZLAW-UHFFFAOYSA-N

Compound name

3-(4-chlorophenyl)-1-methyl-5-methylsulfanyl-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 239.0284 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]+	240.035676	148.7
[M+Na]+	262.017618	161.2
[M-H]-	238.021124	152.7
[M+NH4]+	257.062223	166.4
[M+K]+	277.991558	155.7
[M+H-H2O]+	222.025660	141.4
[M+HCOO]-	284.026601	161.6
[M+CH3COO]-	298.042251	161.9
[M+Na-2H]-	260.003066	150.0
[M]+	239.02785142	153.9
[M]-	239.02894858	153.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.