CID 3088012

116850-67-0

Structural Information

Molecular Formula

C₁₀H₁₀ClN₃S

SMILES

CN1C(=NN=C1SC)C2=CC=CC=C2Cl

InChI

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

InChIKey

HIYWYLKCJFGGSX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 10
Patents: 239.0284 Da
Monoisotopic Mass: 2.6
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	151.0
[M+Na]+	262.01762	166.5
[M+NH4]+	257.06222	160.0
[M+K]+	277.99156	158.2
[M-H]-	238.02112	154.1
[M+Na-2H]-	260.00307	158.7
[M]+	239.02785	154.9
[M]-	239.02895	154.9

Literature stripe

literature stripe

Patent stripe

patents stripe