CID 3088013

116850-68-1

Structural Information

Molecular Formula

C₁₁H₁₃N₃O₂S

SMILES

CN1C(=NN=C1S(=O)C)C2=CC=C(C=C2)OC

InChI

InChI=1S/C11H13N3O2S/c1-14-10(12-13-11(14)17(3)15)8-4-6-9(16-2)7-5-8/h4-7H,1-3H3

InChIKey

HIKKEGKGIDBBOI-UHFFFAOYSA-N

Compound name

3-(4-methoxyphenyl)-4-methyl-5-methylsulfinyl-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 251.07285 Da
Monoisotopic Mass: 0.5
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]+	252.080126	153.6
[M+Na]+	274.062068	164.7
[M-H]-	250.065574	157.8
[M+NH4]+	269.106673	169.7
[M+K]+	290.036008	161.3
[M+H-H2O]+	234.070110	145.8
[M+HCOO]-	296.071051	170.5
[M+CH3COO]-	310.086701	192.4
[M+Na-2H]-	272.047516	154.0
[M]+	251.07230142	159.0
[M]-	251.07339858	159.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.