CID 3044469

57295-58-6

Structural Information

Molecular Formula

C₁₀H₁₀ClN₃S

SMILES

CN1C(=NN=C1SC)C2=CC=C(C=C2)Cl

InChI

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

InChIKey

CFPVKCWDDDIQRT-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 0
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	148.7
[M+Na]+	262.01762	161.2
[M-H]-	238.02112	152.7
[M+NH4]+	257.06222	166.4
[M+K]+	277.99156	155.7
[M+H-H2O]+	222.02566	141.4
[M+HCOO]-	284.02660	161.6
[M+CH3COO]-	298.04225	161.9
[M+Na-2H]-	260.00307	150.0
[M]+	239.02785	153.9
[M]-	239.02895	153.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.